1-(3-chloro-4-pyrazol-1-ylphenyl)-3-(3-hydroxy-4-methylpentyl)urea

C16H21ClN4O2 — CID 111474512

IUPAC1-(3-chloro-4-pyrazol-1-ylphenyl)-3-(3-hydroxy-4-methylpentyl)urea
SMILESCC(C)C(O)CCNC(=O)Nc1ccc(-n2cccn2)c(Cl)c1
InChIInChI=1S/C16H21ClN4O2/c1-11(2)15(22)6-8-18-16(23)20-12-4-5-14(13(17)10-12)21-9-3-7-19-21/h3-5,7,9-11,15,22H,6,8H2,1-2H3,(H2,18,20,23)
InChIKeyBBSMKPODKIFGOH-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.05
Rot. Bonds6

About 1-(3-chloro-4-pyrazol-1-ylphenyl)-3-(3-hydroxy-4-methylpentyl)urea

1-(3-chloro-4-pyrazol-1-ylphenyl)-3-(3-hydroxy-4-methylpentyl)urea (PubChem CID 111474512) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 1-(3-chloro-4-pyrazol-1-ylphenyl)-3-(3-hydroxy-4-methylpentyl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-pyrazol-1-ylphenyl)-3-(3-hydroxy-4-methylpentyl)urea
PubChem CID111474512
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name1-(3-chloro-4-pyrazol-1-ylphenyl)-3-(3-hydroxy-4-methylpentyl)urea
SMILESCC(C)C(O)CCNC(=O)Nc1ccc(-n2cccn2)c(Cl)c1
InChIInChI=1S/C16H21ClN4O2/c1-11(2)15(22)6-8-18-16(23)20-12-4-5-14(13(17)10-12)21-9-3-7-19-21/h3-5,7,9-11,15,22H,6,8H2,1-2H3,(H2,18,20,23)
InChIKeyBBSMKPODKIFGOH-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(3-chloro-4-pyrazol-1-ylphenyl)-3-methylpentanamide
CID 119771640
2-amino-N-(3-chloro-4-pyrazol-1-ylphenyl)pentanamide;hydrochloride
CID 119316621
3-(3-chloro-4-pyrazol-1-ylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859229
1-(3,4-dichlorophenyl)-3-(3,3-diphenylpropyl)urea
CID 3334285
1-(3-chloro-4-pyrazol-1-ylphenyl)propan-2-ol
CID 117345834
3-(3-chloro-4-pyrazol-1-ylphenyl)-1-ethyl-1-(2-hydroxyethyl)urea
CID 110929101
1-(3,4-dichlorophenyl)-3-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]urea
CID 90572226
1-chloro-3-(3-chloro-4-pyrazol-1-ylanilino)propan-2-ol
CID 168638319
N'-(3-chloro-4-methylphenyl)-N-(3-hydroxy-4-methylpentyl)oxamide
CID 111490803
N-(3-hydroxy-4-methylpentyl)-2-(4-pyrazol-1-ylphenyl)acetamide
CID 111461001
3-(3-chloro-4-pyrazol-1-ylphenyl)-2-methylpropanoic acid
CID 117416193
1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111486854

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyrazol-1-ylphenyl)-3-(3-hydroxy-4-methylpentyl)urea?
The IUPAC name of 1-(3-chloro-4-pyrazol-1-ylphenyl)-3-(3-hydroxy-4-methylpentyl)urea (CID 111474512) is 1-(3-chloro-4-pyrazol-1-ylphenyl)-3-(3-hydroxy-4-methylpentyl)urea.
What is the SMILES notation for 1-(3-chloro-4-pyrazol-1-ylphenyl)-3-(3-hydroxy-4-methylpentyl)urea?
The canonical SMILES for 1-(3-chloro-4-pyrazol-1-ylphenyl)-3-(3-hydroxy-4-methylpentyl)urea is CC(C)C(O)CCNC(=O)Nc1ccc(-n2cccn2)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-pyrazol-1-ylphenyl)-3-(3-hydroxy-4-methylpentyl)urea?
The InChIKey is BBSMKPODKIFGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-11(2)15(22)6-8-18-16(23)20-12-4-5-14(13(17)10-12)21-9-3-7-19-21/h3-5,7,9-11,15,22H,6,8H2,1-2H3,(H2,18,20,23).
What are the key properties of 1-(3-chloro-4-pyrazol-1-ylphenyl)-3-(3-hydroxy-4-methylpentyl)urea?
1-(3-chloro-4-pyrazol-1-ylphenyl)-3-(3-hydroxy-4-methylpentyl)urea has a molecular weight of 336.82 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyrazol-1-ylphenyl)-3-(3-hydroxy-4-methylpentyl)urea is sourced from PubChem (CID 111474512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).