(1S)-N-[4-cyclobutyl-5-(3,3-dimethylcyclobutyl)-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide

C18H25F2N3O — CID 169169817

IUPAC(1S)-N-[4-cyclobutyl-5-(3,3-dimethylcyclobutyl)-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCn1nc(NC(=O)[C@@H]2CC2(F)F)c(C2CCC2)c1C1CC(C)(C)C1
InChIInChI=1S/C18H25F2N3O/c1-17(2)7-11(8-17)14-13(10-5-4-6-10)15(22-23(14)3)21-16(24)12-9-18(12,19)20/h10-12H,4-9H2,1-3H3,(H,21,22,24)/t12-/m0/s1
InChIKeyXVXJTYJOBVKKPR-LBPRGKRZSA-N
MW337.41 g/mol
LogP4.18
Rot. Bonds4

About (1S)-N-[4-cyclobutyl-5-(3,3-dimethylcyclobutyl)-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide

(1S)-N-[4-cyclobutyl-5-(3,3-dimethylcyclobutyl)-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 169169817) has the molecular formula C18H25F2N3O and a molecular weight of 337.41 g/mol. Its IUPAC name is (1S)-N-[4-cyclobutyl-5-(3,3-dimethylcyclobutyl)-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[4-cyclobutyl-5-(3,3-dimethylcyclobutyl)-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID169169817
Molecular FormulaC18H25F2N3O
Molecular Weight337.41 g/mol
Exact Mass337.20
IUPAC Name(1S)-N-[4-cyclobutyl-5-(3,3-dimethylcyclobutyl)-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCn1nc(NC(=O)[C@@H]2CC2(F)F)c(C2CCC2)c1C1CC(C)(C)C1
InChIInChI=1S/C18H25F2N3O/c1-17(2)7-11(8-17)14-13(10-5-4-6-10)15(22-23(14)3)21-16(24)12-9-18(12,19)20/h10-12H,4-9H2,1-3H3,(H,21,22,24)/t12-/m0/s1
InChIKeyXVXJTYJOBVKKPR-LBPRGKRZSA-N
XLogP4.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[4-cyclobutyl-5-(3,3-dimethylcyclobutyl)-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[4-cyclobutyl-5-(3,3-dimethylcyclobutyl)-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 169169817) is (1S)-N-[4-cyclobutyl-5-(3,3-dimethylcyclobutyl)-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[4-cyclobutyl-5-(3,3-dimethylcyclobutyl)-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[4-cyclobutyl-5-(3,3-dimethylcyclobutyl)-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide is Cn1nc(NC(=O)[C@@H]2CC2(F)F)c(C2CCC2)c1C1CC(C)(C)C1.
What is the InChIKey of (1S)-N-[4-cyclobutyl-5-(3,3-dimethylcyclobutyl)-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is XVXJTYJOBVKKPR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25F2N3O/c1-17(2)7-11(8-17)14-13(10-5-4-6-10)15(22-23(14)3)21-16(24)12-9-18(12,19)20/h10-12H,4-9H2,1-3H3,(H,21,22,24)/t12-/m0/s1.
What are the key properties of (1S)-N-[4-cyclobutyl-5-(3,3-dimethylcyclobutyl)-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
(1S)-N-[4-cyclobutyl-5-(3,3-dimethylcyclobutyl)-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 337.41 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[4-cyclobutyl-5-(3,3-dimethylcyclobutyl)-1-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 169169817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).