3-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea

C19H25ClN4O2 — CID 126769236

IUPAC3-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea
SMILESCc1cn(-c2ccccc2Cl)nc1NC(=O)N(C)C1CCC(CO)CC1
InChIInChI=1S/C19H25ClN4O2/c1-13-11-24(17-6-4-3-5-16(17)20)22-18(13)21-19(26)23(2)15-9-7-14(12-25)8-10-15/h3-6,11,14-15,25H,7-10,12H2,1-2H3,(H,21,22,26)
InChIKeyOQNLCPURYKMTIW-UHFFFAOYSA-N
MW376.89 g/mol
LogP3.85
Rot. Bonds4

About 3-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea

3-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea (PubChem CID 126769236) has the molecular formula C19H25ClN4O2 and a molecular weight of 376.89 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea
PubChem CID126769236
Molecular FormulaC19H25ClN4O2
Molecular Weight376.89 g/mol
Exact Mass376.17
IUPAC Name3-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea
SMILESCc1cn(-c2ccccc2Cl)nc1NC(=O)N(C)C1CCC(CO)CC1
InChIInChI=1S/C19H25ClN4O2/c1-13-11-24(17-6-4-3-5-16(17)20)22-18(13)21-19(26)23(2)15-9-7-14(12-25)8-10-15/h3-6,11,14-15,25H,7-10,12H2,1-2H3,(H,21,22,26)
InChIKeyOQNLCPURYKMTIW-UHFFFAOYSA-N
XLogP3.85
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea?
The IUPAC name of 3-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea (CID 126769236) is 3-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea.
What is the SMILES notation for 3-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea?
The canonical SMILES for 3-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea is Cc1cn(-c2ccccc2Cl)nc1NC(=O)N(C)C1CCC(CO)CC1.
What is the InChIKey of 3-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea?
The InChIKey is OQNLCPURYKMTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2/c1-13-11-24(17-6-4-3-5-16(17)20)22-18(13)21-19(26)23(2)15-9-7-14(12-25)8-10-15/h3-6,11,14-15,25H,7-10,12H2,1-2H3,(H,21,22,26).
What are the key properties of 3-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea?
3-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea has a molecular weight of 376.89 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)-4-methylpyrazol-3-yl]-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea is sourced from PubChem (CID 126769236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).