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

C25H31FN4O4 — CID 93133928

IUPAC1-[2-[(3R)-3-(2-fluorophenyl)-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]1c1ccccc1F)C(=O)NC(C)C
InChIInChI=1S/C25H31FN4O4/c1-17(2)27-25(32)29(12-13-33-3)16-24(31)30-23(20-10-5-6-11-21(20)26)15-22(28-30)18-8-7-9-19(14-18)34-4/h5-11,14,17,23H,12-13,15-16H2,1-4H3,(H,27,32)/t23-/m1/s1
InChIKeyZDXCDZXQIKYPKL-HSZRJFAPSA-N
MW470.55 g/mol
LogP3.58
Rot. Bonds9

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

1-[2-[(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea (PubChem CID 93133928) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[2-[(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-[(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
PubChem CID93133928
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Name1-[2-[(3R)-3-(2-fluorophenyl)-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]1c1ccccc1F)C(=O)NC(C)C
InChIInChI=1S/C25H31FN4O4/c1-17(2)27-25(32)29(12-13-33-3)16-24(31)30-23(20-10-5-6-11-21(20)26)15-22(28-30)18-8-7-9-19(14-18)34-4/h5-11,14,17,23H,12-13,15-16H2,1-4H3,(H,27,32)/t23-/m1/s1
InChIKeyZDXCDZXQIKYPKL-HSZRJFAPSA-N
XLogP3.58
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 51068023
3-tert-butyl-1-[2-[3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 83284603
N-[2-[(3S)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
CID 93133400
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-[(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 93133411
1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
CID 93132796
N-[2-[(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 93133397
N-[2-[(3S)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 93133402
2-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93133659
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
3-tert-butyl-1-(2-methoxyethyl)-1-[2-[3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea
CID 71959344
1-[2-[(3R)-3-(2-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea
CID 93133952

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-3-(2-fluorophenyl)-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-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea (CID 93133928) is 1-[2-[(3R)-3-(2-fluorophenyl)-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-(2-fluorophenyl)-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-(2-fluorophenyl)-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]1c1ccccc1F)C(=O)NC(C)C.
What is the InChIKey of 1-[2-[(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea?
The InChIKey is ZDXCDZXQIKYPKL-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-17(2)27-25(32)29(12-13-33-3)16-24(31)30-23(20-10-5-6-11-21(20)26)15-22(28-30)18-8-7-9-19(14-18)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-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea?
1-[2-[(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea has a molecular weight of 470.55 g/mol, XLogP of 3.58, 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-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea is sourced from PubChem (CID 93133928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).