[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride

C17H22Cl2N4O — CID 120807474

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride
SMILESCc1c(C(=O)N2CCC(C)(CN)C2)cnn1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C17H21ClN4O.ClH/c1-12-15(16(23)21-7-6-17(2,10-19)11-21)9-20-22(12)14-5-3-4-13(18)8-14;/h3-5,8-9H,6-7,10-11,19H2,1-2H3;1H
InChIKeyBPDRDKXIWMAFQN-UHFFFAOYSA-N
MW369.30 g/mol
LogP3.07
Rot. Bonds3

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride (PubChem CID 120807474) has the molecular formula C17H22Cl2N4O and a molecular weight of 369.30 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride
PubChem CID120807474
Molecular FormulaC17H22Cl2N4O
Molecular Weight369.30 g/mol
Exact Mass368.12
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride
SMILESCc1c(C(=O)N2CCC(C)(CN)C2)cnn1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C17H21ClN4O.ClH/c1-12-15(16(23)21-7-6-17(2,10-19)11-21)9-20-22(12)14-5-3-4-13(18)8-14;/h3-5,8-9H,6-7,10-11,19H2,1-2H3;1H
InChIKeyBPDRDKXIWMAFQN-UHFFFAOYSA-N
XLogP3.07
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone
CID 120803983
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 120806072
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-cyclopropyl-1-phenylpyrazol-4-yl)methanone
CID 120806575
N-[1-(aminomethyl)cyclopentyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119566491
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone
CID 120814267
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazol-3-yl]methanone
CID 120807615
[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 31901098
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride
CID 120805062
[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 31852143
2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 78852489
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 120808622
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride
CID 120808782

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride (CID 120807474) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride is Cc1c(C(=O)N2CCC(C)(CN)C2)cnn1-c1cccc(Cl)c1.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride?
The InChIKey is BPDRDKXIWMAFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O.ClH/c1-12-15(16(23)21-7-6-17(2,10-19)11-21)9-20-22(12)14-5-3-4-13(18)8-14;/h3-5,8-9H,6-7,10-11,19H2,1-2H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride has a molecular weight of 369.30 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120807474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).