[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone

C16H18ClN3O2 — CID 97253157

IUPAC[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone
SMILESCc1nn(-c2ccc(Cl)cc2)cc1C(=O)N1C[C@H](C)[C@@H](O)C1
InChIInChI=1S/C16H18ClN3O2/c1-10-7-19(9-15(10)21)16(22)14-8-20(18-11(14)2)13-5-3-12(17)4-6-13/h3-6,8,10,15,21H,7,9H2,1-2H3/t10-,15-/m0/s1
InChIKeyFSCNXBDFYQVDTA-BONVTDFDSA-N
MW319.79 g/mol
LogP2.29
Rot. Bonds2

About [1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone

[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone (PubChem CID 97253157) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone
PubChem CID97253157
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone
SMILESCc1nn(-c2ccc(Cl)cc2)cc1C(=O)N1C[C@H](C)[C@@H](O)C1
InChIInChI=1S/C16H18ClN3O2/c1-10-7-19(9-15(10)21)16(22)14-8-20(18-11(14)2)13-5-3-12(17)4-6-13/h3-6,8,10,15,21H,7,9H2,1-2H3/t10-,15-/m0/s1
InChIKeyFSCNXBDFYQVDTA-BONVTDFDSA-N
XLogP2.29
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111560888
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methanone
CID 119411305
[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119490627
3-[(3R)-1-[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124697243
(3S,4S)-1-[3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112589
(2S)-2-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119359973
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(3-methyl-1-phenylpyrazol-4-yl)methanone
CID 110023360
1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate
CID 159699408
1-(4-chlorophenyl)-3-methyl-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride
CID 119447036
1-(4-chlorophenyl)-3-methyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 119512235
N-[2-(aminomethyl)cyclopentyl]-1-(4-chlorophenyl)-3-methylpyrazole-4-carboxamide
CID 119602881
[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120728895

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone (CID 97253157) is [1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone is Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)N1C[C@H](C)[C@@H](O)C1.
What is the InChIKey of [1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone?
The InChIKey is FSCNXBDFYQVDTA-BONVTDFDSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-10-7-19(9-15(10)21)16(22)14-8-20(18-11(14)2)13-5-3-12(17)4-6-13/h3-6,8,10,15,21H,7,9H2,1-2H3/t10-,15-/m0/s1.
What are the key properties of [1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone?
[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone has a molecular weight of 319.79 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 97253157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).