(5-amino-3-tert-butylpyrazol-1-yl)-(3,4-difluorophenyl)methanone

C14H15F2N3O — CID 110473057

IUPAC(5-amino-3-tert-butylpyrazol-1-yl)-(3,4-difluorophenyl)methanone
SMILESCC(C)(C)c1cc(N)n(C(=O)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H15F2N3O/c1-14(2,3)11-7-12(17)19(18-11)13(20)8-4-5-9(15)10(16)6-8/h4-7H,17H2,1-3H3
InChIKeySJNBNHVGHZPBFY-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.73
Rot. Bonds1

About (5-amino-3-tert-butylpyrazol-1-yl)-(3,4-difluorophenyl)methanone

(5-amino-3-tert-butylpyrazol-1-yl)-(3,4-difluorophenyl)methanone (PubChem CID 110473057) has the molecular formula C14H15F2N3O and a molecular weight of 279.29 g/mol. Its IUPAC name is (5-amino-3-tert-butylpyrazol-1-yl)-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name(5-amino-3-tert-butylpyrazol-1-yl)-(3,4-difluorophenyl)methanone
PubChem CID110473057
Molecular FormulaC14H15F2N3O
Molecular Weight279.29 g/mol
Exact Mass279.12
IUPAC Name(5-amino-3-tert-butylpyrazol-1-yl)-(3,4-difluorophenyl)methanone
SMILESCC(C)(C)c1cc(N)n(C(=O)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H15F2N3O/c1-14(2,3)11-7-12(17)19(18-11)13(20)8-4-5-9(15)10(16)6-8/h4-7H,17H2,1-3H3
InChIKeySJNBNHVGHZPBFY-UHFFFAOYSA-N
XLogP2.73
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-amino-3-tert-butylpyrazol-1-yl)-(3,4-difluorophenyl)methanone?
The IUPAC name of (5-amino-3-tert-butylpyrazol-1-yl)-(3,4-difluorophenyl)methanone (CID 110473057) is (5-amino-3-tert-butylpyrazol-1-yl)-(3,4-difluorophenyl)methanone.
What is the SMILES notation for (5-amino-3-tert-butylpyrazol-1-yl)-(3,4-difluorophenyl)methanone?
The canonical SMILES for (5-amino-3-tert-butylpyrazol-1-yl)-(3,4-difluorophenyl)methanone is CC(C)(C)c1cc(N)n(C(=O)c2ccc(F)c(F)c2)n1.
What is the InChIKey of (5-amino-3-tert-butylpyrazol-1-yl)-(3,4-difluorophenyl)methanone?
The InChIKey is SJNBNHVGHZPBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O/c1-14(2,3)11-7-12(17)19(18-11)13(20)8-4-5-9(15)10(16)6-8/h4-7H,17H2,1-3H3.
What are the key properties of (5-amino-3-tert-butylpyrazol-1-yl)-(3,4-difluorophenyl)methanone?
(5-amino-3-tert-butylpyrazol-1-yl)-(3,4-difluorophenyl)methanone has a molecular weight of 279.29 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-tert-butylpyrazol-1-yl)-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 110473057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).