1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(3-chloro-4-hydroxyphenyl)urea

C15H19ClN4O2 — CID 129358603

IUPAC1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(3-chloro-4-hydroxyphenyl)urea
SMILESCC[C@@H](C)n1ncc(NC(=O)Nc2ccc(O)c(Cl)c2)c1C
InChIInChI=1S/C15H19ClN4O2/c1-4-9(2)20-10(3)13(8-17-20)19-15(22)18-11-5-6-14(21)12(16)7-11/h5-9,21H,4H2,1-3H3,(H2,18,19,22)/t9-/m1/s1
InChIKeyPFUGIAIKEDXIBY-SECBINFHSA-N
MW322.80 g/mol
LogP4.17
Rot. Bonds4

About 1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(3-chloro-4-hydroxyphenyl)urea

1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(3-chloro-4-hydroxyphenyl)urea (PubChem CID 129358603) has the molecular formula C15H19ClN4O2 and a molecular weight of 322.80 g/mol. Its IUPAC name is 1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(3-chloro-4-hydroxyphenyl)urea.

Molecular Properties

Compound Name1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(3-chloro-4-hydroxyphenyl)urea
PubChem CID129358603
Molecular FormulaC15H19ClN4O2
Molecular Weight322.80 g/mol
Exact Mass322.12
IUPAC Name1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(3-chloro-4-hydroxyphenyl)urea
SMILESCC[C@@H](C)n1ncc(NC(=O)Nc2ccc(O)c(Cl)c2)c1C
InChIInChI=1S/C15H19ClN4O2/c1-4-9(2)20-10(3)13(8-17-20)19-15(22)18-11-5-6-14(21)12(16)7-11/h5-9,21H,4H2,1-3H3,(H2,18,19,22)/t9-/m1/s1
InChIKeyPFUGIAIKEDXIBY-SECBINFHSA-N
XLogP4.17
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)urea
CID 129359337
1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(2,2-difluoroethyl)urea
CID 129358097
1-(3-chloro-4-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 64788304
1-(3-chloro-4-hydroxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 64787332
1-(3-chloro-4-hydroxyphenyl)-3-(3-fluoro-4-pyridinyl)urea
CID 99832161
N-(1-butan-2-yl-5-methylpyrazol-4-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 167970299
N-(3-chloro-4-hydroxyphenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 63935503
2-chloro-4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid
CID 120515659
ethyl N-(3-chloro-4-hydroxyphenyl)carbamate
CID 64787909
1-(3-chloro-4-hydroxyphenyl)-3-[2-[[(S)-methylsulfinyl]methyl]phenyl]urea
CID 99835822
N'-(1-butan-2-yl-5-methylpyrazol-3-yl)-N-(3-chloro-4-methylphenyl)oxamide
CID 102563866
1-(3-chloro-4-hydroxyphenyl)-3-(4-methoxyphenyl)urea
CID 64788507

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(3-chloro-4-hydroxyphenyl)urea?
The IUPAC name of 1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(3-chloro-4-hydroxyphenyl)urea (CID 129358603) is 1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(3-chloro-4-hydroxyphenyl)urea.
What is the SMILES notation for 1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(3-chloro-4-hydroxyphenyl)urea?
The canonical SMILES for 1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(3-chloro-4-hydroxyphenyl)urea is CC[C@@H](C)n1ncc(NC(=O)Nc2ccc(O)c(Cl)c2)c1C.
What is the InChIKey of 1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(3-chloro-4-hydroxyphenyl)urea?
The InChIKey is PFUGIAIKEDXIBY-SECBINFHSA-N. The full InChI is InChI=1S/C15H19ClN4O2/c1-4-9(2)20-10(3)13(8-17-20)19-15(22)18-11-5-6-14(21)12(16)7-11/h5-9,21H,4H2,1-3H3,(H2,18,19,22)/t9-/m1/s1.
What are the key properties of 1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(3-chloro-4-hydroxyphenyl)urea?
1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(3-chloro-4-hydroxyphenyl)urea has a molecular weight of 322.80 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(3-chloro-4-hydroxyphenyl)urea is sourced from PubChem (CID 129358603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).