(1S)-N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide

C13H15F4N3O — CID 169169359

IUPAC(1S)-N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCc1c(C2CC(F)(F)C2)nn(C)c1NC(=O)[C@@H]1CC1(F)F
InChIInChI=1S/C13H15F4N3O/c1-6-9(7-3-12(14,15)4-7)19-20(2)10(6)18-11(21)8-5-13(8,16)17/h7-8H,3-5H2,1-2H3,(H,18,21)/t8-/m0/s1
InChIKeyWAELUJHIBLYSLV-QMMMGPOBSA-N
MW305.28 g/mol
LogP2.83
Rot. Bonds3

About (1S)-N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide

(1S)-N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 169169359) has the molecular formula C13H15F4N3O and a molecular weight of 305.28 g/mol. Its IUPAC name is (1S)-N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID169169359
Molecular FormulaC13H15F4N3O
Molecular Weight305.28 g/mol
Exact Mass305.12
IUPAC Name(1S)-N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCc1c(C2CC(F)(F)C2)nn(C)c1NC(=O)[C@@H]1CC1(F)F
InChIInChI=1S/C13H15F4N3O/c1-6-9(7-3-12(14,15)4-7)19-20(2)10(6)18-11(21)8-5-13(8,16)17/h7-8H,3-5H2,1-2H3,(H,18,21)/t8-/m0/s1
InChIKeyWAELUJHIBLYSLV-QMMMGPOBSA-N
XLogP2.83
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 169169359) is (1S)-N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide is Cc1c(C2CC(F)(F)C2)nn(C)c1NC(=O)[C@@H]1CC1(F)F.
What is the InChIKey of (1S)-N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is WAELUJHIBLYSLV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15F4N3O/c1-6-9(7-3-12(14,15)4-7)19-20(2)10(6)18-11(21)8-5-13(8,16)17/h7-8H,3-5H2,1-2H3,(H,18,21)/t8-/m0/s1.
What are the key properties of (1S)-N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
(1S)-N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 305.28 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[5-(3,3-difluorocyclobutyl)-2,4-dimethylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 169169359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).