4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide

C22H26ClN7O3 — CID 130467144

IUPAC4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide
SMILESCn1cc(NC(=O)c2cccc(-c3cnn(CCCl)c3)c2)c(C(=O)NCC2CNCCO2)n1
InChIInChI=1S/C22H26ClN7O3/c1-29-14-19(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/h2-4,9-10,13-14,18,24H,5-8,11-12H2,1H3,(H,25,32)(H,27,31)
InChIKeyOQVMDVCCDBNOHD-UHFFFAOYSA-N
MW471.95 g/mol
LogP1.49
Rot. Bonds8

About 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide

4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide (PubChem CID 130467144) has the molecular formula C22H26ClN7O3 and a molecular weight of 471.95 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.

Molecular Properties

Compound Name4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide
PubChem CID130467144
Molecular FormulaC22H26ClN7O3
Molecular Weight471.95 g/mol
Exact Mass471.18
IUPAC Name4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide
SMILESCn1cc(NC(=O)c2cccc(-c3cnn(CCCl)c3)c2)c(C(=O)NCC2CNCCO2)n1
InChIInChI=1S/C22H26ClN7O3/c1-29-14-19(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/h2-4,9-10,13-14,18,24H,5-8,11-12H2,1H3,(H,25,32)(H,27,31)
InChIKeyOQVMDVCCDBNOHD-UHFFFAOYSA-N
XLogP1.49
TPSA115.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(morpholin-4-yl)ethyl]-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 17469911
12-Methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione
CID 122470005
20-Methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione
CID 122472079
4-[[(3R,4S)-1-(1-cyanocyclopropanecarbonyl)-4-methoxypyrrolidin-3-yl]amino]-6-[3-(methylcarbamoyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937383
4-({4-[(4-Chloro-1H-pyrazol-1-YL)methyl]benzoyl}amino)-N-cyclopentyl-1-ethyl-1H-pyrazole-3-carboxamide
CID 19584949
US9586948, Example 24
CID 117871122
12-Methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione
CID 122447249
17-Methyl-6,14,17,18,21,30-hexazapentacyclo[22.3.1.12,6.18,12.015,19]triaconta-1(27),2(30),3,8(29),9,11,15,18,24(28),25-decaene-5,13,20-trione
CID 122470003
17-Methyl-6,14,17,18,21,24,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(27),2(29),3,8(28),9,11,15,18,23,25-decaene-5,13,20-trione
CID 122470010
17-Methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione
CID 122470030
16-Methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
CID 122472072
14-Methyl-4,5,10,13,14,17,23-heptazatetracyclo[17.3.1.12,5.012,16]tetracosa-1(23),2(24),3,12,15,19,21-heptaene-11,18-dione
CID 122472074

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?
The IUPAC name of 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide (CID 130467144) is 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide.
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?
The canonical SMILES for 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide is Cn1cc(NC(=O)c2cccc(-c3cnn(CCCl)c3)c2)c(C(=O)NCC2CNCCO2)n1.
What is the InChIKey of 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is OQVMDVCCDBNOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O3/c1-29-14-19(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/h2-4,9-10,13-14,18,24H,5-8,11-12H2,1H3,(H,25,32)(H,27,31).
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?
4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 471.95 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 130467144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).