1-(3-chlorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea

C16H21ClN4O — CID 19590515

IUPAC1-(3-chlorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
SMILESCc1cc(C)n(CC(C)CNC(=O)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C16H21ClN4O/c1-11(10-21-13(3)7-12(2)20-21)9-18-16(22)19-15-6-4-5-14(17)8-15/h4-8,11H,9-10H2,1-3H3,(H2,18,19,22)
InChIKeyJUKLXIRMCDQFTN-UHFFFAOYSA-N
MW320.82 g/mol
LogP3.61
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea

1-(3-chlorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea (PubChem CID 19590515) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
PubChem CID19590515
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name1-(3-chlorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
SMILESCc1cc(C)n(CC(C)CNC(=O)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C16H21ClN4O/c1-11(10-21-13(3)7-12(2)20-21)9-18-16(22)19-15-6-4-5-14(17)8-15/h4-8,11H,9-10H2,1-3H3,(H2,18,19,22)
InChIKeyJUKLXIRMCDQFTN-UHFFFAOYSA-N
XLogP3.61
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
CID 94125086
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea
CID 111119580
4-chloro-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]pyridine-2-carboxamide
CID 94732274
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(2R)-2-hydroxy-3-methylbutyl]urea
CID 95775635
3-[(3-chlorophenyl)sulfonylamino]-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]propanamide
CID 55834250
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(pyrimidin-2-ylamino)urea
CID 87007937
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618588
1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]urea
CID 95320653
(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylbutanamide
CID 94185912
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936610
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-(2-methylphenyl)acetamide
CID 94181374
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111504956

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea (CID 19590515) is 1-(3-chlorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea is Cc1cc(C)n(CC(C)CNC(=O)Nc2cccc(Cl)c2)n1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea?
The InChIKey is JUKLXIRMCDQFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-11(10-21-13(3)7-12(2)20-21)9-18-16(22)19-15-6-4-5-14(17)8-15/h4-8,11H,9-10H2,1-3H3,(H2,18,19,22).
What are the key properties of 1-(3-chlorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea?
1-(3-chlorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea has a molecular weight of 320.82 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea is sourced from PubChem (CID 19590515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).