1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea

C23H27ClN4O3 — CID 93132514

IUPAC1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
SMILESCOc1ccc(C2=NN(C(=O)CN(C)C(=O)NC(C)C)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C23H27ClN4O3/c1-15(2)25-23(30)27(3)14-22(29)28-21(17-5-9-18(24)10-6-17)13-20(26-28)16-7-11-19(31-4)12-8-16/h5-12,15,21H,13-14H2,1-4H3,(H,25,30)/t21-/m0/s1
InChIKeyWZUVTOBDVNXBRV-NRFANRHFSA-N
MW442.95 g/mol
LogP4.08
Rot. Bonds6

About 1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea

1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea (PubChem CID 93132514) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
PubChem CID93132514
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Name1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
SMILESCOc1ccc(C2=NN(C(=O)CN(C)C(=O)NC(C)C)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C23H27ClN4O3/c1-15(2)25-23(30)27(3)14-22(29)28-21(17-5-9-18(24)10-6-17)13-20(26-28)16-7-11-19(31-4)12-8-16/h5-12,15,21H,13-14H2,1-4H3,(H,25,30)/t21-/m0/s1
InChIKeyWZUVTOBDVNXBRV-NRFANRHFSA-N
XLogP4.08
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
CID 93131724
1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
CID 93132506
1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-methylurea
CID 93132491
1-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propylurea
CID 93131504
N-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
CID 93132305
2-[[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 9049237
1-[2-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
CID 83283580
1-[2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propylurea
CID 93131751
1-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
CID 93133988
N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 93132314
N-[2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 98175015
1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
CID 93131720

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea?
The IUPAC name of 1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea (CID 93132514) is 1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea?
The canonical SMILES for 1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea is COc1ccc(C2=NN(C(=O)CN(C)C(=O)NC(C)C)[C@H](c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea?
The InChIKey is WZUVTOBDVNXBRV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27ClN4O3/c1-15(2)25-23(30)27(3)14-22(29)28-21(17-5-9-18(24)10-6-17)13-20(26-28)16-7-11-19(31-4)12-8-16/h5-12,15,21H,13-14H2,1-4H3,(H,25,30)/t21-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea?
1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea has a molecular weight of 442.95 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 93132514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).