4-(1-methylpyrazol-3-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one

C22H21N5O3 — CID 166835825

IUPAC4-(1-methylpyrazol-3-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
SMILESCn1ccc(-c2cc3cc(c2)-c2n[nH]c4ccc(cc24)OCCCNC(=O)OC3)n1
InChIInChI=1S/C22H21N5O3/c1-27-7-5-19(26-27)15-9-14-10-16(11-15)21-18-12-17(3-4-20(18)24-25-21)29-8-2-6-23-22(28)30-13-14/h3-5,7,9-12H,2,6,8,13H2,1H3,(H,23,28)(H,24,25)
InChIKeyGAYFXWXSKIVLMP-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.64
Rot. Bonds1

About 4-(1-methylpyrazol-3-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one

4-(1-methylpyrazol-3-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one (PubChem CID 166835825) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-(1-methylpyrazol-3-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one.

Molecular Properties

Compound Name4-(1-methylpyrazol-3-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
PubChem CID166835825
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name4-(1-methylpyrazol-3-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
SMILESCn1ccc(-c2cc3cc(c2)-c2n[nH]c4ccc(cc24)OCCCNC(=O)OC3)n1
InChIInChI=1S/C22H21N5O3/c1-27-7-5-19(26-27)15-9-14-10-16(11-15)21-18-12-17(3-4-20(18)24-25-21)29-8-2-6-23-22(28)30-13-14/h3-5,7,9-12H,2,6,8,13H2,1H3,(H,23,28)(H,24,25)
InChIKeyGAYFXWXSKIVLMP-UHFFFAOYSA-N
XLogP3.64
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(1-methylpyrazol-3-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-3-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one?
The IUPAC name of 4-(1-methylpyrazol-3-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one (CID 166835825) is 4-(1-methylpyrazol-3-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one.
What is the SMILES notation for 4-(1-methylpyrazol-3-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one?
The canonical SMILES for 4-(1-methylpyrazol-3-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one is Cn1ccc(-c2cc3cc(c2)-c2n[nH]c4ccc(cc24)OCCCNC(=O)OC3)n1.
What is the InChIKey of 4-(1-methylpyrazol-3-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one?
The InChIKey is GAYFXWXSKIVLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-27-7-5-19(26-27)15-9-14-10-16(11-15)21-18-12-17(3-4-20(18)24-25-21)29-8-2-6-23-22(28)30-13-14/h3-5,7,9-12H,2,6,8,13H2,1H3,(H,23,28)(H,24,25).
What are the key properties of 4-(1-methylpyrazol-3-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one?
4-(1-methylpyrazol-3-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one has a molecular weight of 403.44 g/mol, XLogP of 3.64, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-3-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one is sourced from PubChem (CID 166835825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).