[1-[1-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine

C16H21ClN4O3S — CID 120778030

IUPAC[1-[1-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine
SMILESCOc1ccc(Cl)cc1-n1cc(S(=O)(=O)N2CCC(C)(CN)C2)cn1
InChIInChI=1S/C16H21ClN4O3S/c1-16(10-18)5-6-20(11-16)25(22,23)13-8-19-21(9-13)14-7-12(17)3-4-15(14)24-2/h3-4,7-9H,5-6,10-11,18H2,1-2H3
InChIKeyFWHIVLLLTMNQEO-UHFFFAOYSA-N
MW384.89 g/mol
LogP1.89
Rot. Bonds5

About [1-[1-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine

[1-[1-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine (PubChem CID 120778030) has the molecular formula C16H21ClN4O3S and a molecular weight of 384.89 g/mol. Its IUPAC name is [1-[1-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[1-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine
PubChem CID120778030
Molecular FormulaC16H21ClN4O3S
Molecular Weight384.89 g/mol
Exact Mass384.10
IUPAC Name[1-[1-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine
SMILESCOc1ccc(Cl)cc1-n1cc(S(=O)(=O)N2CCC(C)(CN)C2)cn1
InChIInChI=1S/C16H21ClN4O3S/c1-16(10-18)5-6-20(11-16)25(22,23)13-8-19-21(9-13)14-7-12(17)3-4-15(14)24-2/h3-4,7-9H,5-6,10-11,18H2,1-2H3
InChIKeyFWHIVLLLTMNQEO-UHFFFAOYSA-N
XLogP1.89
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777804
[1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777876
[1-[(5-chloro-3-pyridinyl)sulfonyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120777344
[1-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]methanamine
CID 82292082
[1-(2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777963
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
[1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777955
[1-(2,6-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777089
[1-(3-methoxy-4-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777777
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
CID 120804952
[1-(benzenesulfonyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777513
[1-(4-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778219

Frequently Asked Questions

What is the IUPAC name of [1-[1-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[1-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine (CID 120778030) is [1-[1-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[1-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[1-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine is COc1ccc(Cl)cc1-n1cc(S(=O)(=O)N2CCC(C)(CN)C2)cn1.
What is the InChIKey of [1-[1-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
The InChIKey is FWHIVLLLTMNQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3S/c1-16(10-18)5-6-20(11-16)25(22,23)13-8-19-21(9-13)14-7-12(17)3-4-15(14)24-2/h3-4,7-9H,5-6,10-11,18H2,1-2H3.
What are the key properties of [1-[1-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
[1-[1-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine has a molecular weight of 384.89 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]sulfonyl-3-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120778030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).