5-(4-chlorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-4-carboxamide

C18H19ClN6O — CID 24646603

IUPAC5-(4-chlorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)c1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN6O/c19-13-7-5-12(6-8-13)17-14(10-21-24-17)18(26)20-11-16-23-22-15-4-2-1-3-9-25(15)16/h5-8,10H,1-4,9,11H2,(H,20,26)(H,21,24)
InChIKeyBEPPFPBPPJDPAP-UHFFFAOYSA-N
MW370.84 g/mol
LogP2.98
Rot. Bonds4

About 5-(4-chlorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-4-carboxamide

5-(4-chlorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-4-carboxamide (PubChem CID 24646603) has the molecular formula C18H19ClN6O and a molecular weight of 370.84 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-4-carboxamide
PubChem CID24646603
Molecular FormulaC18H19ClN6O
Molecular Weight370.84 g/mol
Exact Mass370.13
IUPAC Name5-(4-chlorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)c1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN6O/c19-13-7-5-12(6-8-13)17-14(10-21-24-17)18(26)20-11-16-23-22-15-4-2-1-3-9-25(15)16/h5-8,10H,1-4,9,11H2,(H,20,26)(H,21,24)
InChIKeyBEPPFPBPPJDPAP-UHFFFAOYSA-N
XLogP2.98
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-4-carboxamide (CID 24646603) is 5-(4-chlorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-4-carboxamide is O=C(NCc1nnc2n1CCCCC2)c1cn[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is BEPPFPBPPJDPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O/c19-13-7-5-12(6-8-13)17-14(10-21-24-17)18(26)20-11-16-23-22-15-4-2-1-3-9-25(15)16/h5-8,10H,1-4,9,11H2,(H,20,26)(H,21,24).
What are the key properties of 5-(4-chlorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-4-carboxamide?
5-(4-chlorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 370.84 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 24646603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).