1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea

C17H21ClN4O2 — CID 111976450

IUPAC1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea
SMILESCC(CO)(NC(=O)Nc1cnn(Cc2ccc(Cl)cc2)c1)C1CC1
InChIInChI=1S/C17H21ClN4O2/c1-17(11-23,13-4-5-13)21-16(24)20-15-8-19-22(10-15)9-12-2-6-14(18)7-3-12/h2-3,6-8,10,13,23H,4-5,9,11H2,1H3,(H2,20,21,24)
InChIKeyBOFJICICMULAJG-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.87
Rot. Bonds6

About 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea

1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea (PubChem CID 111976450) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea
PubChem CID111976450
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea
SMILESCC(CO)(NC(=O)Nc1cnn(Cc2ccc(Cl)cc2)c1)C1CC1
InChIInChI=1S/C17H21ClN4O2/c1-17(11-23,13-4-5-13)21-16(24)20-15-8-19-22(10-15)9-12-2-6-14(18)7-3-12/h2-3,6-8,10,13,23H,4-5,9,11H2,1H3,(H2,20,21,24)
InChIKeyBOFJICICMULAJG-UHFFFAOYSA-N
XLogP2.87
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 111976294
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]butanamide
CID 19407768
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111566290
1-(1-adamantyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]urea
CID 19447772
2-(4-bromopyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-methylpropanamide
CID 19407748
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 111566301
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 71864249
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]oxolane-2-carboxamide
CID 71993905
(2R)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]oxolane-2-carboxamide
CID 35593011
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526387
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-(4-fluorophenyl)urea
CID 111976036
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447776

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea (CID 111976450) is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea is CC(CO)(NC(=O)Nc1cnn(Cc2ccc(Cl)cc2)c1)C1CC1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea?
The InChIKey is BOFJICICMULAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-17(11-23,13-4-5-13)21-16(24)20-15-8-19-22(10-15)9-12-2-6-14(18)7-3-12/h2-3,6-8,10,13,23H,4-5,9,11H2,1H3,(H2,20,21,24).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea?
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea has a molecular weight of 348.83 g/mol, XLogP of 2.87, 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-(2-cyclopropyl-1-hydroxypropan-2-yl)urea is sourced from PubChem (CID 111976450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).