1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

C16H21ClN4O2 — CID 111566290

IUPAC1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)Nc1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H21ClN4O2/c1-11(10-22)12(2)19-16(23)20-15-7-18-21(9-15)8-13-3-5-14(17)6-4-13/h3-7,9,11-12,22H,8,10H2,1-2H3,(H2,19,20,23)
InChIKeyWAENUKPSVFINMK-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.72
Rot. Bonds6

About 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (PubChem CID 111566290) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
PubChem CID111566290
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)Nc1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H21ClN4O2/c1-11(10-22)12(2)19-16(23)20-15-7-18-21(9-15)8-13-3-5-14(17)6-4-13/h3-7,9,11-12,22H,8,10H2,1-2H3,(H2,19,20,23)
InChIKeyWAENUKPSVFINMK-UHFFFAOYSA-N
XLogP2.72
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]butanamide
CID 19407768
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534314
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea
CID 111976450
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526387
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19533594
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylurea
CID 17266709
1-(3-chloro-4-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea
CID 25237620
1-(1-adamantyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]urea
CID 19447772
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 71864249
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447776
N-(1-benzylpyrazol-4-yl)-3-(4-chlorophenyl)propanamide
CID 35531704
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzamide
CID 19407730

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (CID 111566290) is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is CC(CO)C(C)NC(=O)Nc1cnn(Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The InChIKey is WAENUKPSVFINMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-11(10-22)12(2)19-16(23)20-15-7-18-21(9-15)8-13-3-5-14(17)6-4-13/h3-7,9,11-12,22H,8,10H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea has a molecular weight of 336.82 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is sourced from PubChem (CID 111566290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).