(3S)-3-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C17H21ClN4O2 — CID 97101427

IUPAC(3S)-3-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCOc1ccc(Cl)cc1[C@H](C)N[C@H]1CCN(c2cnn(C)c2)C1=O
InChIInChI=1S/C17H21ClN4O2/c1-11(14-8-12(18)4-5-16(14)24-3)20-15-6-7-22(17(15)23)13-9-19-21(2)10-13/h4-5,8-11,15,20H,6-7H2,1-3H3/t11-,15-/m0/s1
InChIKeyOSUAVOIBCGNQLX-NHYWBVRUSA-N
MW348.83 g/mol
LogP2.54
Rot. Bonds5

About (3S)-3-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one

(3S)-3-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 97101427) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is (3S)-3-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID97101427
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name(3S)-3-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCOc1ccc(Cl)cc1[C@H](C)N[C@H]1CCN(c2cnn(C)c2)C1=O
InChIInChI=1S/C17H21ClN4O2/c1-11(14-8-12(18)4-5-16(14)24-3)20-15-6-7-22(17(15)23)13-9-19-21(2)10-13/h4-5,8-11,15,20H,6-7H2,1-3H3/t11-,15-/m0/s1
InChIKeyOSUAVOIBCGNQLX-NHYWBVRUSA-N
XLogP2.54
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(3R)-3-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 97101454
3-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
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CID 124609460
3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-1-methylpyrrolidin-2-one
CID 81397497
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CID 71870045
(3R)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
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4-methoxy-N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-3-phenylbenzamide
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(3R)-3-[[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 124577010
5-chloro-2-methoxy-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 35276397
(3S)-3-[[(2S)-6-methylhept-5-en-2-yl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
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3-[(8-methoxy-2-methylquinolin-4-yl)amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 97101427) is (3S)-3-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one is COc1ccc(Cl)cc1[C@H](C)N[C@H]1CCN(c2cnn(C)c2)C1=O.
What is the InChIKey of (3S)-3-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is OSUAVOIBCGNQLX-NHYWBVRUSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-11(14-8-12(18)4-5-16(14)24-3)20-15-6-7-22(17(15)23)13-9-19-21(2)10-13/h4-5,8-11,15,20H,6-7H2,1-3H3/t11-,15-/m0/s1.
What are the key properties of (3S)-3-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
(3S)-3-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 348.83 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 97101427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).