(4R,5R)-4-[1-(3-chlorophenyl)propan-2-ylamino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one

C18H23ClN4O — CID 128976953

IUPAC(4R,5R)-4-[1-(3-chlorophenyl)propan-2-ylamino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one
SMILESCC(Cc1cccc(Cl)c1)N[C@@H]1CC(=O)N(C)[C@H]1c1ccnn1C
InChIInChI=1S/C18H23ClN4O/c1-12(9-13-5-4-6-14(19)10-13)21-15-11-17(24)22(2)18(15)16-7-8-20-23(16)3/h4-8,10,12,15,18,21H,9,11H2,1-3H3/t12?,15-,18-/m1/s1
InChIKeyXKBAOUIGHISTBY-MRHJZYCDSA-N
MW346.86 g/mol
LogP2.57
Rot. Bonds5

About (4R,5R)-4-[1-(3-chlorophenyl)propan-2-ylamino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one

(4R,5R)-4-[1-(3-chlorophenyl)propan-2-ylamino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one (PubChem CID 128976953) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is (4R,5R)-4-[1-(3-chlorophenyl)propan-2-ylamino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-4-[1-(3-chlorophenyl)propan-2-ylamino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one
PubChem CID128976953
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name(4R,5R)-4-[1-(3-chlorophenyl)propan-2-ylamino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one
SMILESCC(Cc1cccc(Cl)c1)N[C@@H]1CC(=O)N(C)[C@H]1c1ccnn1C
InChIInChI=1S/C18H23ClN4O/c1-12(9-13-5-4-6-14(19)10-13)21-15-11-17(24)22(2)18(15)16-7-8-20-23(16)3/h4-8,10,12,15,18,21H,9,11H2,1-3H3/t12?,15-,18-/m1/s1
InChIKeyXKBAOUIGHISTBY-MRHJZYCDSA-N
XLogP2.57
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5R)-4-[[(2R)-1-(2-fluorophenyl)propan-2-yl]amino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one
CID 129484302
(4R,5R)-4-[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one
CID 129483915
(4R,5R)-4-[(5-chloropyrimidin-2-yl)amino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one
CID 128980646
(5S,6S)-5-[(4-chlorophenyl)methylamino]-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one
CID 146133545
N-[1-(3-chlorophenyl)propan-2-yl]cyclopentanamine
CID 43694776
4-N-[1-(3-chlorophenyl)propan-2-yl]cyclohexane-1,4-diamine
CID 79724820
2-tert-butyl-N-[1-(3-chlorophenyl)propan-2-yl]cyclohexan-1-amine
CID 43694786
(4R,5R)-1-methyl-5-(2-methylpyrazol-3-yl)-4-[(3-methylquinoxalin-2-yl)amino]pyrrolidin-2-one
CID 128971132
2-(3-methoxyphenyl)-N-[(2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidin-3-yl]acetamide
CID 128989265
(4R,5R)-4-(1,3-benzoxazol-2-ylamino)-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one
CID 128980664
N-[1-(3-chlorophenyl)propan-2-yl]-1-oxothian-4-amine
CID 54981472
3-methyl-N-[(2R,3R)-1-methyl-2-(2-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]oxetane-3-carboxamide
CID 128989098

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[1-(3-chlorophenyl)propan-2-ylamino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one?
The IUPAC name of (4R,5R)-4-[1-(3-chlorophenyl)propan-2-ylamino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one (CID 128976953) is (4R,5R)-4-[1-(3-chlorophenyl)propan-2-ylamino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-4-[1-(3-chlorophenyl)propan-2-ylamino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one?
The canonical SMILES for (4R,5R)-4-[1-(3-chlorophenyl)propan-2-ylamino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one is CC(Cc1cccc(Cl)c1)N[C@@H]1CC(=O)N(C)[C@H]1c1ccnn1C.
What is the InChIKey of (4R,5R)-4-[1-(3-chlorophenyl)propan-2-ylamino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one?
The InChIKey is XKBAOUIGHISTBY-MRHJZYCDSA-N. The full InChI is InChI=1S/C18H23ClN4O/c1-12(9-13-5-4-6-14(19)10-13)21-15-11-17(24)22(2)18(15)16-7-8-20-23(16)3/h4-8,10,12,15,18,21H,9,11H2,1-3H3/t12?,15-,18-/m1/s1.
What are the key properties of (4R,5R)-4-[1-(3-chlorophenyl)propan-2-ylamino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one?
(4R,5R)-4-[1-(3-chlorophenyl)propan-2-ylamino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one has a molecular weight of 346.86 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[1-(3-chlorophenyl)propan-2-ylamino]-1-methyl-5-(2-methylpyrazol-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 128976953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).