N-[(3-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide

C19H26ClN5O — CID 130313326

IUPACN-[(3-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide
SMILESNc1cccc(CN(CCN2CCCCCC2)C(=O)c2ccn[nH]2)c1Cl
InChIInChI=1S/C19H26ClN5O/c20-18-15(6-5-7-16(18)21)14-25(19(26)17-8-9-22-23-17)13-12-24-10-3-1-2-4-11-24/h5-9H,1-4,10-14,21H2,(H,22,23)
InChIKeyPYWRQRKQQBAXFL-UHFFFAOYSA-N
MW375.90 g/mol
LogP3.16
Rot. Bonds6

About N-[(3-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide

N-[(3-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 130313326) has the molecular formula C19H26ClN5O and a molecular weight of 375.90 g/mol. Its IUPAC name is N-[(3-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide
PubChem CID130313326
Molecular FormulaC19H26ClN5O
Molecular Weight375.90 g/mol
Exact Mass375.18
IUPAC NameN-[(3-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide
SMILESNc1cccc(CN(CCN2CCCCCC2)C(=O)c2ccn[nH]2)c1Cl
InChIInChI=1S/C19H26ClN5O/c20-18-15(6-5-7-16(18)21)14-25(19(26)17-8-9-22-23-17)13-12-24-10-3-1-2-4-11-24/h5-9H,1-4,10-14,21H2,(H,22,23)
InChIKeyPYWRQRKQQBAXFL-UHFFFAOYSA-N
XLogP3.16
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-amino-6-chlorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide
CID 130313334
N-[(5-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 142559789
N-[2-(azepan-1-yl)ethyl]-N-[(2,6-difluorophenyl)methyl]-1H-pyrazole-5-carboxamide
CID 130313146
N-[(2-amino-6-chlorophenyl)methyl]-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 130313155
N-[(2-chlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-1H-pyrazole-5-carboxamide
CID 130313190
3-amino-2-chloro-N-(2-piperidin-1-ylethyl)benzamide
CID 112575773
N-[2-(diethylamino)ethyl]-N-[(2-propan-2-ylphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 142559795
N-[(2-amino-6-chlorophenyl)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 90120827
N-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-5-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 118552891
2-amino-6-chloro-N-(2-piperidin-1-ylethyl)benzamide
CID 63659172
N-[(2-chloro-5-fluorophenyl)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrazole-5-carboxamide
CID 144610924
piperidin-1-amine;1H-pyrazole-5-carboxylic acid
CID 172745685

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide (CID 130313326) is N-[(3-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide is Nc1cccc(CN(CCN2CCCCCC2)C(=O)c2ccn[nH]2)c1Cl.
What is the InChIKey of N-[(3-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is PYWRQRKQQBAXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O/c20-18-15(6-5-7-16(18)21)14-25(19(26)17-8-9-22-23-17)13-12-24-10-3-1-2-4-11-24/h5-9H,1-4,10-14,21H2,(H,22,23).
What are the key properties of N-[(3-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide?
N-[(3-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 375.90 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 130313326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).