1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea

C13H14F2N4O2 — CID 97076664

IUPAC1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea
SMILESO=C(NCc1ccn[nH]1)NC[C@@H](O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2N4O2/c14-10-2-1-8(5-11(10)15)12(20)7-17-13(21)16-6-9-3-4-18-19-9/h1-5,12,20H,6-7H2,(H,18,19)(H2,16,17,21)/t12-/m1/s1
InChIKeySFASDYRZIGKGKV-GFCCVEGCSA-N
MW296.28 g/mol
LogP1.22
Rot. Bonds5

About 1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea

1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea (PubChem CID 97076664) has the molecular formula C13H14F2N4O2 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea
PubChem CID97076664
Molecular FormulaC13H14F2N4O2
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea
SMILESO=C(NCc1ccn[nH]1)NC[C@@H](O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2N4O2/c14-10-2-1-8(5-11(10)15)12(20)7-17-13(21)16-6-9-3-4-18-19-9/h1-5,12,20H,6-7H2,(H,18,19)(H2,16,17,21)/t12-/m1/s1
InChIKeySFASDYRZIGKGKV-GFCCVEGCSA-N
XLogP1.22
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 71893121
1-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 94177078
1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 111454611
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 94029483
1-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)urea
CID 95130185
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 97076666
1-(3,4-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 42959006
1-(5-chloro-2-methylphenyl)-3-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 51944865
3-bromo-4-fluoro-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 103706824
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(2,4-dimethylphenyl)urea
CID 51983472
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]urea
CID 95587097
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-2-(2-methoxyphenyl)acetamide
CID 55652673

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea?
The IUPAC name of 1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea (CID 97076664) is 1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea.
What is the SMILES notation for 1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea?
The canonical SMILES for 1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea is O=C(NCc1ccn[nH]1)NC[C@@H](O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea?
The InChIKey is SFASDYRZIGKGKV-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14F2N4O2/c14-10-2-1-8(5-11(10)15)12(20)7-17-13(21)16-6-9-3-4-18-19-9/h1-5,12,20H,6-7H2,(H,18,19)(H2,16,17,21)/t12-/m1/s1.
What are the key properties of 1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea?
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea has a molecular weight of 296.28 g/mol, XLogP of 1.22, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea is sourced from PubChem (CID 97076664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).