1-[5-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea

C19H17F4N5O2 — CID 10295842

IUPAC1-[5-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
SMILESNc1[nH]nc(NC(=O)N[C@H](CO)c2ccccc2)c1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17F4N5O2/c20-13-7-11(6-12(8-13)19(21,22)23)15-16(24)27-28-17(15)26-18(30)25-14(9-29)10-4-2-1-3-5-10/h1-8,14,29H,9H2,(H5,24,25,26,27,28,30)/t14-/m1/s1
InChIKeyAZHXCQLTSTVNIR-CQSZACIVSA-N
MW423.37 g/mol
LogP3.67
Rot. Bonds5

About 1-[5-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea

1-[5-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea (PubChem CID 10295842) has the molecular formula C19H17F4N5O2 and a molecular weight of 423.37 g/mol. Its IUPAC name is 1-[5-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[5-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
PubChem CID10295842
Molecular FormulaC19H17F4N5O2
Molecular Weight423.37 g/mol
Exact Mass423.13
IUPAC Name1-[5-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
SMILESNc1[nH]nc(NC(=O)N[C@H](CO)c2ccccc2)c1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17F4N5O2/c20-13-7-11(6-12(8-13)19(21,22)23)15-16(24)27-28-17(15)26-18(30)25-14(9-29)10-4-2-1-3-5-10/h1-8,14,29H,9H2,(H5,24,25,26,27,28,30)/t14-/m1/s1
InChIKeyAZHXCQLTSTVNIR-CQSZACIVSA-N
XLogP3.67
TPSA116.06 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-hydroxy-1-phenylethyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 111566306
1-(2-hydroxy-1-phenylethyl)-3-(3,4,5-trifluorophenyl)urea
CID 111458987
1-(2-fluorophenyl)-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 103765021
1-(2-hydroxy-1-phenylethyl)-3-(4-pyridin-4-ylphenyl)urea
CID 56593240
1-[(1S)-2-hydroxy-1-phenylethyl]-3-[4-(thiadiazol-4-yl)phenyl]urea
CID 56826995
2,2,2-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 15653812
1-(3-chloro-2-fluorophenyl)-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 166264320
4-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63184399
2-chloro-2,2-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
CID 40562691
N-(3-fluorophenyl)-N'-(2-hydroxy-1-phenylethyl)oxamide
CID 111798119
1-(3-fluoro-4-methylsulfanylphenyl)-3-(2-hydroxy-1-phenylethyl)urea
CID 111475376
N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103945351

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea?
The IUPAC name of 1-[5-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea (CID 10295842) is 1-[5-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea.
What is the SMILES notation for 1-[5-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea?
The canonical SMILES for 1-[5-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea is Nc1[nH]nc(NC(=O)N[C@H](CO)c2ccccc2)c1-c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[5-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea?
The InChIKey is AZHXCQLTSTVNIR-CQSZACIVSA-N. The full InChI is InChI=1S/C19H17F4N5O2/c20-13-7-11(6-12(8-13)19(21,22)23)15-16(24)27-28-17(15)26-18(30)25-14(9-29)10-4-2-1-3-5-10/h1-8,14,29H,9H2,(H5,24,25,26,27,28,30)/t14-/m1/s1.
What are the key properties of 1-[5-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea?
1-[5-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea has a molecular weight of 423.37 g/mol, XLogP of 3.67, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea is sourced from PubChem (CID 10295842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).