(1R)-N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide

C16H21F4N3O — CID 169169452

IUPAC(1R)-N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCc1c(C2CC(F)(F)C2)nn(C(C)(C)C)c1NC(=O)[C@H]1CC1(F)F
InChIInChI=1S/C16H21F4N3O/c1-8-11(9-5-15(17,18)6-9)22-23(14(2,3)4)12(8)21-13(24)10-7-16(10,19)20/h9-10H,5-7H2,1-4H3,(H,21,24)/t10-/m1/s1
InChIKeyHPGDBUVXANJKTE-SNVBAGLBSA-N
MW347.36 g/mol
LogP4.05
Rot. Bonds3

About (1R)-N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide

(1R)-N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 169169452) has the molecular formula C16H21F4N3O and a molecular weight of 347.36 g/mol. Its IUPAC name is (1R)-N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID169169452
Molecular FormulaC16H21F4N3O
Molecular Weight347.36 g/mol
Exact Mass347.16
IUPAC Name(1R)-N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCc1c(C2CC(F)(F)C2)nn(C(C)(C)C)c1NC(=O)[C@H]1CC1(F)F
InChIInChI=1S/C16H21F4N3O/c1-8-11(9-5-15(17,18)6-9)22-23(14(2,3)4)12(8)21-13(24)10-7-16(10,19)20/h9-10H,5-7H2,1-4H3,(H,21,24)/t10-/m1/s1
InChIKeyHPGDBUVXANJKTE-SNVBAGLBSA-N
XLogP4.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of (1R)-N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 169169452) is (1R)-N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for (1R)-N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide is Cc1c(C2CC(F)(F)C2)nn(C(C)(C)C)c1NC(=O)[C@H]1CC1(F)F.
What is the InChIKey of (1R)-N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is HPGDBUVXANJKTE-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H21F4N3O/c1-8-11(9-5-15(17,18)6-9)22-23(14(2,3)4)12(8)21-13(24)10-7-16(10,19)20/h9-10H,5-7H2,1-4H3,(H,21,24)/t10-/m1/s1.
What are the key properties of (1R)-N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
(1R)-N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 347.36 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[2-tert-butyl-5-(3,3-difluorocyclobutyl)-4-methylpyrazol-3-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 169169452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).