N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide

C19H25ClN4O — CID 99937090

IUPACN-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NCC[C@H]2CCN(Cc3ccccc3)C2)c1Cl
InChIInChI=1S/C19H25ClN4O/c1-14-17(20)18(23(2)22-14)19(25)21-10-8-16-9-11-24(13-16)12-15-6-4-3-5-7-15/h3-7,16H,8-13H2,1-2H3,(H,21,25)/t16-/m0/s1
InChIKeyGJHPMEYVSYULMN-INIZCTEOSA-N
MW360.89 g/mol
LogP3.02
Rot. Bonds6

About N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide

N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 99937090) has the molecular formula C19H25ClN4O and a molecular weight of 360.89 g/mol. Its IUPAC name is N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
PubChem CID99937090
Molecular FormulaC19H25ClN4O
Molecular Weight360.89 g/mol
Exact Mass360.17
IUPAC NameN-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NCC[C@H]2CCN(Cc3ccccc3)C2)c1Cl
InChIInChI=1S/C19H25ClN4O/c1-14-17(20)18(23(2)22-14)19(25)21-10-8-16-9-11-24(13-16)12-15-6-4-3-5-7-15/h3-7,16H,8-13H2,1-2H3,(H,21,25)/t16-/m0/s1
InChIKeyGJHPMEYVSYULMN-INIZCTEOSA-N
XLogP3.02
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
CID 136948026
N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-cyclopentylacetamide
CID 124753121
N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-fluoro-6-methoxybenzamide
CID 125169754
N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-3,5-difluoropyridine-2-carboxamide
CID 125165434
N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-4,4,4-trifluorobutanamide
CID 124758221
1-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethylcarbamoylamino]-N-methylcyclohexane-1-carboxamide
CID 126450569
N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methyl-4-phenyl-1,3-thiazole-2-carboxamide
CID 139624970
ethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate
CID 14553408
3-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea
CID 126434110
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-methylpyrazol-3-yl)urea
CID 72935999
1-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-3-(6-methoxy-3-pyridinyl)urea
CID 125157500

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide (CID 99937090) is N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)NCC[C@H]2CCN(Cc3ccccc3)C2)c1Cl.
What is the InChIKey of N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is GJHPMEYVSYULMN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25ClN4O/c1-14-17(20)18(23(2)22-14)19(25)21-10-8-16-9-11-24(13-16)12-15-6-4-3-5-7-15/h3-7,16H,8-13H2,1-2H3,(H,21,25)/t16-/m0/s1.
What are the key properties of N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 360.89 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 99937090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).