1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(3-pyrazol-1-ylphenyl)urea

C17H22N4O2 — CID 96525273

IUPAC1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(3-pyrazol-1-ylphenyl)urea
SMILESO=C(Nc1cccc(-n2cccn2)c1)N[C@H]1CCCC[C@H]1CO
InChIInChI=1S/C17H22N4O2/c22-12-13-5-1-2-8-16(13)20-17(23)19-14-6-3-7-15(11-14)21-10-4-9-18-21/h3-4,6-7,9-11,13,16,22H,1-2,5,8,12H2,(H2,19,20,23)/t13-,16-/m0/s1
InChIKeyOARSBKUZRXUKOS-BBRMVZONSA-N
MW314.39 g/mol
LogP2.54
Rot. Bonds4

About 1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(3-pyrazol-1-ylphenyl)urea

1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(3-pyrazol-1-ylphenyl)urea (PubChem CID 96525273) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(3-pyrazol-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(3-pyrazol-1-ylphenyl)urea
PubChem CID96525273
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(3-pyrazol-1-ylphenyl)urea
SMILESO=C(Nc1cccc(-n2cccn2)c1)N[C@H]1CCCC[C@H]1CO
InChIInChI=1S/C17H22N4O2/c22-12-13-5-1-2-8-16(13)20-17(23)19-14-6-3-7-15(11-14)21-10-4-9-18-21/h3-4,6-7,9-11,13,16,22H,1-2,5,8,12H2,(H2,19,20,23)/t13-,16-/m0/s1
InChIKeyOARSBKUZRXUKOS-BBRMVZONSA-N
XLogP2.54
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-(3-pyrazol-1-ylphenyl)urea
CID 96525270
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(3-pyrazol-1-ylphenyl)urea
CID 47042960
1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 96569194
N-cyclopentyl-N'-(3-pyrazol-1-ylphenyl)butanediamide
CID 131950327
1-[3-[ethyl(methyl)amino]phenyl]-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea
CID 129378352
1-[2-(hydroxymethyl)cyclopentyl]-3-(3-methoxyphenyl)urea
CID 103709893
2-(cyclopropylmethylamino)-N-(3-pyrazol-1-ylphenyl)acetamide
CID 60868167
1-(3-acetylphenyl)-3-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]urea
CID 124504703
(2S)-2-amino-2-cyclohexyl-N-(3-pyrazol-1-ylphenyl)acetamide;hydrochloride
CID 154915070
1-cyclopentyl-3-[3-(tetrazol-1-yl)phenyl]urea
CID 47199011
2-(cyclopropylmethylamino)-N-(3-pyrazol-1-ylphenyl)acetamide;hydrochloride
CID 119708752
N-[(1S,2S)-2-carbamoylcyclohexyl]-3-pyrazol-1-ylbenzamide
CID 96528372

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(3-pyrazol-1-ylphenyl)urea?
The IUPAC name of 1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(3-pyrazol-1-ylphenyl)urea (CID 96525273) is 1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(3-pyrazol-1-ylphenyl)urea.
What is the SMILES notation for 1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(3-pyrazol-1-ylphenyl)urea?
The canonical SMILES for 1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(3-pyrazol-1-ylphenyl)urea is O=C(Nc1cccc(-n2cccn2)c1)N[C@H]1CCCC[C@H]1CO.
What is the InChIKey of 1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(3-pyrazol-1-ylphenyl)urea?
The InChIKey is OARSBKUZRXUKOS-BBRMVZONSA-N. The full InChI is InChI=1S/C17H22N4O2/c22-12-13-5-1-2-8-16(13)20-17(23)19-14-6-3-7-15(11-14)21-10-4-9-18-21/h3-4,6-7,9-11,13,16,22H,1-2,5,8,12H2,(H2,19,20,23)/t13-,16-/m0/s1.
What are the key properties of 1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(3-pyrazol-1-ylphenyl)urea?
1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(3-pyrazol-1-ylphenyl)urea has a molecular weight of 314.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(3-pyrazol-1-ylphenyl)urea is sourced from PubChem (CID 96525273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).