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

C25H31ClN4O4 — CID 93133988

IUPAC1-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
SMILESCOCCN(CC(=O)N1N=C(c2cccc(OC)c2)C[C@@H]1c1ccc(Cl)cc1)C(=O)NC(C)C
InChIInChI=1S/C25H31ClN4O4/c1-17(2)27-25(32)29(12-13-33-3)16-24(31)30-23(18-8-10-20(26)11-9-18)15-22(28-30)19-6-5-7-21(14-19)34-4/h5-11,14,17,23H,12-13,15-16H2,1-4H3,(H,27,32)/t23-/m1/s1
InChIKeyMCYACANYLFGFOJ-HSZRJFAPSA-N
MW487.00 g/mol
LogP4.09
Rot. Bonds9

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

1-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea (PubChem CID 93133988) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is 1-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
PubChem CID93133988
Molecular FormulaC25H31ClN4O4
Molecular Weight487.00 g/mol
Exact Mass486.20
IUPAC Name1-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
SMILESCOCCN(CC(=O)N1N=C(c2cccc(OC)c2)C[C@@H]1c1ccc(Cl)cc1)C(=O)NC(C)C
InChIInChI=1S/C25H31ClN4O4/c1-17(2)27-25(32)29(12-13-33-3)16-24(31)30-23(18-8-10-20(26)11-9-18)15-22(28-30)19-6-5-7-21(14-19)34-4/h5-11,14,17,23H,12-13,15-16H2,1-4H3,(H,27,32)/t23-/m1/s1
InChIKeyMCYACANYLFGFOJ-HSZRJFAPSA-N
XLogP4.09
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
CID 93133928
N-(2-methoxyethyl)-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]acetamide
CID 93133352
1-[2-[(3S)-5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
CID 93133150
N-(2-methoxyethyl)-N-[2-[(3R)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 93133357
N-(2-methoxyethyl)-N-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclopentanecarboxamide
CID 51068018
N-(2-methoxyethyl)-N-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 51068011
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93133360
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
2-chloro-1-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488976
N-(2-methoxyethyl)-N-[2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide
CID 93133701
1-[2-[5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
CID 83280580

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea?
The IUPAC name of 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) is 1-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea?
The canonical SMILES for 1-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea is COCCN(CC(=O)N1N=C(c2cccc(OC)c2)C[C@@H]1c1ccc(Cl)cc1)C(=O)NC(C)C.
What is the InChIKey of 1-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea?
The InChIKey is MCYACANYLFGFOJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H31ClN4O4/c1-17(2)27-25(32)29(12-13-33-3)16-24(31)30-23(18-8-10-20(26)11-9-18)15-22(28-30)19-6-5-7-21(14-19)34-4/h5-11,14,17,23H,12-13,15-16H2,1-4H3,(H,27,32)/t23-/m1/s1.
What are the key properties of 1-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea?
1-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea has a molecular weight of 487.00 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea is sourced from PubChem (CID 93133988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).