1-[4-(dihydroxymethyl)-4-methylcyclohexyl]-N-ethyl-N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H32F3N3O3 — CID 134466265

IUPAC1-[4-(dihydroxymethyl)-4-methylcyclohexyl]-N-ethyl-N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCN(CC1(C)CCC1)C(=O)c1cnn(C2CCC(C)(C(O)O)CC2)c1C(F)(F)F
InChIInChI=1S/C21H32F3N3O3/c1-4-26(13-19(2)8-5-9-19)17(28)15-12-25-27(16(15)21(22,23)24)14-6-10-20(3,11-7-14)18(29)30/h12,14,18,29-30H,4-11,13H2,1-3H3
InChIKeyFQWMVJBOXWOZNM-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.99
Rot. Bonds6

About 1-[4-(dihydroxymethyl)-4-methylcyclohexyl]-N-ethyl-N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-[4-(dihydroxymethyl)-4-methylcyclohexyl]-N-ethyl-N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134466265) has the molecular formula C21H32F3N3O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 1-[4-(dihydroxymethyl)-4-methylcyclohexyl]-N-ethyl-N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(dihydroxymethyl)-4-methylcyclohexyl]-N-ethyl-N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134466265
Molecular FormulaC21H32F3N3O3
Molecular Weight431.50 g/mol
Exact Mass431.24
IUPAC Name1-[4-(dihydroxymethyl)-4-methylcyclohexyl]-N-ethyl-N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCN(CC1(C)CCC1)C(=O)c1cnn(C2CCC(C)(C(O)O)CC2)c1C(F)(F)F
InChIInChI=1S/C21H32F3N3O3/c1-4-26(13-19(2)8-5-9-19)17(28)15-12-25-27(16(15)21(22,23)24)14-6-10-20(3,11-7-14)18(29)30/h12,14,18,29-30H,4-11,13H2,1-3H3
InChIKeyFQWMVJBOXWOZNM-UHFFFAOYSA-N
XLogP3.99
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dihydroxymethyl)-4-methylcyclohexyl]-N-ethyl-N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(dihydroxymethyl)-4-methylcyclohexyl]-N-ethyl-N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134466265) is 1-[4-(dihydroxymethyl)-4-methylcyclohexyl]-N-ethyl-N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(dihydroxymethyl)-4-methylcyclohexyl]-N-ethyl-N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(dihydroxymethyl)-4-methylcyclohexyl]-N-ethyl-N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CCN(CC1(C)CCC1)C(=O)c1cnn(C2CCC(C)(C(O)O)CC2)c1C(F)(F)F.
What is the InChIKey of 1-[4-(dihydroxymethyl)-4-methylcyclohexyl]-N-ethyl-N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is FQWMVJBOXWOZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N3O3/c1-4-26(13-19(2)8-5-9-19)17(28)15-12-25-27(16(15)21(22,23)24)14-6-10-20(3,11-7-14)18(29)30/h12,14,18,29-30H,4-11,13H2,1-3H3.
What are the key properties of 1-[4-(dihydroxymethyl)-4-methylcyclohexyl]-N-ethyl-N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-[4-(dihydroxymethyl)-4-methylcyclohexyl]-N-ethyl-N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dihydroxymethyl)-4-methylcyclohexyl]-N-ethyl-N-[(1-methylcyclobutyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134466265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).