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

C19H26ClN5O — CID 142559789

IUPACN-[(5-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide
SMILESNc1ccc(Cl)c(CN(CCN2CCCCCC2)C(=O)c2ccn[nH]2)c1
InChIInChI=1S/C19H26ClN5O/c20-17-6-5-16(21)13-15(17)14-25(19(26)18-7-8-22-23-18)12-11-24-9-3-1-2-4-10-24/h5-8,13H,1-4,9-12,14,21H2,(H,22,23)
InChIKeyQFHXSXVRIQAQRT-UHFFFAOYSA-N
MW375.90 g/mol
LogP3.16
Rot. Bonds6

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

N-[(5-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 142559789) has the molecular formula C19H26ClN5O and a molecular weight of 375.90 g/mol. Its IUPAC name is N-[(5-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide
PubChem CID142559789
Molecular FormulaC19H26ClN5O
Molecular Weight375.90 g/mol
Exact Mass375.18
IUPAC NameN-[(5-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide
SMILESNc1ccc(Cl)c(CN(CCN2CCCCCC2)C(=O)c2ccn[nH]2)c1
InChIInChI=1S/C19H26ClN5O/c20-17-6-5-16(21)13-15(17)14-25(19(26)18-7-8-22-23-18)12-11-24-9-3-1-2-4-10-24/h5-8,13H,1-4,9-12,14,21H2,(H,22,23)
InChIKeyQFHXSXVRIQAQRT-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'}

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Related Compounds

N-[(3-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 130313326
N-[(2-amino-6-chlorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide
CID 130313334
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
N-[(2-chloro-5-fluorophenyl)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrazole-5-carboxamide
CID 144610924
N-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-5-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 118552891
N-[(3,4-dichlorophenyl)methyl]-3-(2-oxoimidazolidin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 47084250
5-amino-2-chloro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62636573
2-amino-N-[2-(3,4-dichlorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 10337537
N-[(5-amino-2-chlorophenyl)methyl]-N-methyl-1H-pyrazole-5-sulfonamide
CID 102690547
3-chloro-4-(2-pyrrolidin-1-ylethyl)aniline
CID 68818430

Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(5-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide (CID 142559789) is N-[(5-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(5-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(5-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide is Nc1ccc(Cl)c(CN(CCN2CCCCCC2)C(=O)c2ccn[nH]2)c1.
What is the InChIKey of N-[(5-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is QFHXSXVRIQAQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O/c20-17-6-5-16(21)13-15(17)14-25(19(26)18-7-8-22-23-18)12-11-24-9-3-1-2-4-10-24/h5-8,13H,1-4,9-12,14,21H2,(H,22,23).
What are the key properties of N-[(5-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide?
N-[(5-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-[(5-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 142559789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).