N-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxamide

C18H21ClN4O2 — CID 154566803

IUPACN-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxamide
SMILESCOc1ccc(NC(=O)N2CCc3[nH]nc(C4CC4)c3CC2)cc1Cl
InChIInChI=1S/C18H21ClN4O2/c1-25-16-5-4-12(10-14(16)19)20-18(24)23-8-6-13-15(7-9-23)21-22-17(13)11-2-3-11/h4-5,10-11H,2-3,6-9H2,1H3,(H,20,24)(H,21,22)
InChIKeyPNLYSKSPTANVPV-UHFFFAOYSA-N
MW360.85 g/mol
LogP3.58
Rot. Bonds3

About N-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxamide

N-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxamide (PubChem CID 154566803) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxamide
PubChem CID154566803
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC NameN-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxamide
SMILESCOc1ccc(NC(=O)N2CCc3[nH]nc(C4CC4)c3CC2)cc1Cl
InChIInChI=1S/C18H21ClN4O2/c1-25-16-5-4-12(10-14(16)19)20-18(24)23-8-6-13-15(7-9-23)21-22-17(13)11-2-3-11/h4-5,10-11H,2-3,6-9H2,1H3,(H,20,24)(H,21,22)
InChIKeyPNLYSKSPTANVPV-UHFFFAOYSA-N
XLogP3.58
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)amino]propanoate
CID 154563764
N-(3-chloro-4-methoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxamide;formic acid
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxamide (CID 154566803) is N-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxamide is COc1ccc(NC(=O)N2CCc3[nH]nc(C4CC4)c3CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxamide?
The InChIKey is PNLYSKSPTANVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-25-16-5-4-12(10-14(16)19)20-18(24)23-8-6-13-15(7-9-23)21-22-17(13)11-2-3-11/h4-5,10-11H,2-3,6-9H2,1H3,(H,20,24)(H,21,22).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxamide?
N-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxamide has a molecular weight of 360.85 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxamide is sourced from PubChem (CID 154566803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).