1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea

C14H21F3N4O — CID 71932031

IUPAC1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea
SMILESCc1n[nH]c(C)c1CNC(=O)NC1CCCCC1C(F)(F)F
InChIInChI=1S/C14H21F3N4O/c1-8-10(9(2)21-20-8)7-18-13(22)19-12-6-4-3-5-11(12)14(15,16)17/h11-12H,3-7H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyMXBTVXHJNCTMSX-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.95
Rot. Bonds3

About 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea

1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea (PubChem CID 71932031) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea
PubChem CID71932031
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea
SMILESCc1n[nH]c(C)c1CNC(=O)NC1CCCCC1C(F)(F)F
InChIInChI=1S/C14H21F3N4O/c1-8-10(9(2)21-20-8)7-18-13(22)19-12-6-4-3-5-11(12)14(15,16)17/h11-12H,3-7H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyMXBTVXHJNCTMSX-UHFFFAOYSA-N
XLogP2.95
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea (CID 71932031) is 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea is Cc1n[nH]c(C)c1CNC(=O)NC1CCCCC1C(F)(F)F.
What is the InChIKey of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is MXBTVXHJNCTMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-8-10(9(2)21-20-8)7-18-13(22)19-12-6-4-3-5-11(12)14(15,16)17/h11-12H,3-7H2,1-2H3,(H,20,21)(H2,18,19,22).
What are the key properties of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea?
1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 318.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 71932031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).