1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea

C17H23ClN4O — CID 29057295

IUPAC1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
SMILESCC[C@H](C)NC(=O)Nc1c(C)nn(Cc2ccccc2Cl)c1C
InChIInChI=1S/C17H23ClN4O/c1-5-11(2)19-17(23)20-16-12(3)21-22(13(16)4)10-14-8-6-7-9-15(14)18/h6-9,11H,5,10H2,1-4H3,(H2,19,20,23)/t11-/m0/s1
InChIKeyWKDYJNKUFDJADV-NSHDSACASA-N
MW334.85 g/mol
LogP4.12
Rot. Bonds5

About 1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea

1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea (PubChem CID 29057295) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
PubChem CID29057295
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
SMILESCC[C@H](C)NC(=O)Nc1c(C)nn(Cc2ccccc2Cl)c1C
InChIInChI=1S/C17H23ClN4O/c1-5-11(2)19-17(23)20-16-12(3)21-22(13(16)4)10-14-8-6-7-9-15(14)18/h6-9,11H,5,10H2,1-4H3,(H2,19,20,23)/t11-/m0/s1
InChIKeyWKDYJNKUFDJADV-NSHDSACASA-N
XLogP4.12
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17374979
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,4-dimethylphenyl)urea
CID 17374961
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-pentan-3-ylpyrazole-4-carboxamide
CID 2121968
1-butan-2-yl-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17249732
1-[(2R)-butan-2-yl]-3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea
CID 29057298
4-chloro-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19335656
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylsulfanylphenyl)urea
CID 17183430
(2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119243799
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19335517
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
CID 95851460
1-(3,4-dichlorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17379527
N-(1-amino-1-oxopropan-2-yl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 134045694

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea (CID 29057295) is 1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea is CC[C@H](C)NC(=O)Nc1c(C)nn(Cc2ccccc2Cl)c1C.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
The InChIKey is WKDYJNKUFDJADV-NSHDSACASA-N. The full InChI is InChI=1S/C17H23ClN4O/c1-5-11(2)19-17(23)20-16-12(3)21-22(13(16)4)10-14-8-6-7-9-15(14)18/h6-9,11H,5,10H2,1-4H3,(H2,19,20,23)/t11-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea has a molecular weight of 334.85 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea is sourced from PubChem (CID 29057295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).