4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide;20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21-heptazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione

C67H76ClN21O11 — CID 157136418

About 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide;20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21-heptazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione

4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide;20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21-heptazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione (PubChem CID 157136418) has the molecular formula C67H76ClN21O11 and a molecular weight of 1386.93 g/mol. Its IUPAC name is 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide;20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21-heptazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione.

Molecular Properties

• Compound Name: 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide;20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21-heptazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione
• PubChem CID: 157136418
• Molecular Formula: C67H76ClN21O11
• Molecular Weight: 1386.93 g/mol
• Exact Mass: 1385.57
• IUPAC Name: 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide;20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21-heptazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione
• SMILES: Cn1cc(NC(=O)c2cccc(-c3cnn(CCCl)c3)c2)c(C(=O)NCC2CNCCO2)n1.Cn1cc2c(n1)C(=O)NCC1CN(CCO1)C(=O)OCCn1cc(cn1)-c1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)NCC1CN(CCO1)CCn1cc(cn1)-c1cccc(c1)C(=O)N2
• InChI: InChI=1S/C23H25N7O5.C22H26ClN7O3.C22H25N7O3/c1-28-14-19-20(27-28)22(32)24-11-18-13-29(5-7-34-18)23(33)35-8-6-30-12-17(10-25-30)15-3-2-4-16(9-15)21(31)26-19;1-29-14-19(20(28-29)22(32)25-12-18-11-24-6-8-33-18)27-21(31)16-4-2-3-15(9-16)17-10-26-30(13-17)7-5-23;1-27-14-19-20(26-27)22(31)23-11-18-13-28(7-8-32-18)5-6-29-12-17(10-24-29)15-3-2-4-16(9-15)21(30)25-19/h2-4,9-10,12,14,18H,5-8,11,13H2,1H3,(H,24,32)(H,26,31);2-4,9-10,13-14,18,24H,5-8,11-12H2,1H3,(H,25,32)(H,27,31);2-4,9-10,12,14,18H,5-8,11,13H2,1H3,(H,23,31)(H,25,30)
• InChIKey: AJRFCXDIQAXXAG-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 354.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 8
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1386.93
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide;20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21-heptazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione?

The IUPAC name of 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide;20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21-heptazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione (CID 157136418) is 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide;20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21-heptazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione.

What is the SMILES notation for 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide;20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21-heptazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione?

The canonical SMILES for 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide;20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21-heptazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione is Cn1cc(NC(=O)c2cccc(-c3cnn(CCCl)c3)c2)c(C(=O)NCC2CNCCO2)n1.Cn1cc2c(n1)C(=O)NCC1CN(CCO1)C(=O)OCCn1cc(cn1)-c1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)NCC1CN(CCO1)CCn1cc(cn1)-c1cccc(c1)C(=O)N2.

What is the InChIKey of 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide;20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21-heptazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione?

The InChIKey is AJRFCXDIQAXXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O5.C22H26ClN7O3.C22H25N7O3/c1-28-14-19-20(27-28)22(32)24-11-18-13-29(5-7-34-18)23(33)35-8-6-30-12-17(10-25-30)15-3-2-4-16(9-15)21(31)26-19;1-29-14-19(20(28-29)22(32)25-12-18-11-24-6-8-33-18)27-21(31)16-4-2-3-15(9-16)17-10-26-30(13-17)7-5-23;1-27-14-19-20(26-27)22(31)23-11-18-13-28(7-8-32-18)5-6-29-12-17(10-24-29)15-3-2-4-16(9-15)21(30)25-19/h2-4,9-10,12,14,18H,5-8,11,13H2,1H3,(H,24,32)(H,26,31);2-4,9-10,13-14,18,24H,5-8,11-12H2,1H3,(H,25,32)(H,27,31);2-4,9-10,12,14,18H,5-8,11,13H2,1H3,(H,23,31)(H,25,30).

What are the key properties of 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide;20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21-heptazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione?

4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide;20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21-heptazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione has a molecular weight of 1386.93 g/mol, XLogP of 3.59, 8 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide;20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21-heptazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione is sourced from PubChem (CID 157136418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).