N-[(2-amino-6-chlorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide

C17H22ClN5O — CID 130313334

IUPACN-[(2-amino-6-chlorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide
SMILESNc1cccc(Cl)c1CN(CCN1CCCC1)C(=O)c1ccn[nH]1
InChIInChI=1S/C17H22ClN5O/c18-14-4-3-5-15(19)13(14)12-23(11-10-22-8-1-2-9-22)17(24)16-6-7-20-21-16/h3-7H,1-2,8-12,19H2,(H,20,21)
InChIKeyFQWYOBBRUZFZCA-UHFFFAOYSA-N
MW347.85 g/mol
LogP2.38
Rot. Bonds6

About N-[(2-amino-6-chlorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide

N-[(2-amino-6-chlorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide (PubChem CID 130313334) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is N-[(2-amino-6-chlorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-6-chlorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide
PubChem CID130313334
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC NameN-[(2-amino-6-chlorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide
SMILESNc1cccc(Cl)c1CN(CCN1CCCC1)C(=O)c1ccn[nH]1
InChIInChI=1S/C17H22ClN5O/c18-14-4-3-5-15(19)13(14)12-23(11-10-22-8-1-2-9-22)17(24)16-6-7-20-21-16/h3-7H,1-2,8-12,19H2,(H,20,21)
InChIKeyFQWYOBBRUZFZCA-UHFFFAOYSA-N
XLogP2.38
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.38
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-[(2-amino-6-chlorophenyl)methyl]-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 130313155
N-[(3-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 130313326
N-[2-(azepan-1-yl)ethyl]-N-[(2,6-difluorophenyl)methyl]-1H-pyrazole-5-carboxamide
CID 130313146
N-[(5-amino-2-chlorophenyl)methyl]-N-[2-(azepan-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 142559789
N-[(2-amino-6-chlorophenyl)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 90120827
N-[(2-amino-6-chlorophenyl)methyl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 90120808
N-[(2-chlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-1H-pyrazole-5-carboxamide
CID 130313190
N-[(3,4-dichlorophenyl)methyl]-3-(2-oxoimidazolidin-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 47084250
2-amino-6-chloro-N-(2-piperidin-1-ylethyl)benzamide
CID 63659172
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1H-pyrazole-5-carboxamide
CID 107490956
3-chloro-2-[(4-ethylpiperazin-1-yl)methyl]aniline
CID 63745580
1-[(2-amino-6-chlorophenyl)methyl]piperidine-3-carboxamide
CID 63745227

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-6-chlorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2-amino-6-chlorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide (CID 130313334) is N-[(2-amino-6-chlorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-amino-6-chlorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2-amino-6-chlorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide is Nc1cccc(Cl)c1CN(CCN1CCCC1)C(=O)c1ccn[nH]1.
What is the InChIKey of N-[(2-amino-6-chlorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is FQWYOBBRUZFZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O/c18-14-4-3-5-15(19)13(14)12-23(11-10-22-8-1-2-9-22)17(24)16-6-7-20-21-16/h3-7H,1-2,8-12,19H2,(H,20,21).
What are the key properties of N-[(2-amino-6-chlorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide?
N-[(2-amino-6-chlorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 347.85 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-6-chlorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 130313334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).