1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrazole-3-carboxamide

C12H13FN4O — CID 64782079

IUPAC1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrazole-3-carboxamide
SMILESCN(C)C(=O)c1ccn(-c2ccc(F)cc2N)n1
InChIInChI=1S/C12H13FN4O/c1-16(2)12(18)10-5-6-17(15-10)11-4-3-8(13)7-9(11)14/h3-7H,14H2,1-2H3
InChIKeyRNVQKNRCWXPKAY-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.30
Rot. Bonds2

About 1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrazole-3-carboxamide

1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrazole-3-carboxamide (PubChem CID 64782079) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrazole-3-carboxamide
PubChem CID64782079
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrazole-3-carboxamide
SMILESCN(C)C(=O)c1ccn(-c2ccc(F)cc2N)n1
InChIInChI=1S/C12H13FN4O/c1-16(2)12(18)10-5-6-17(15-10)11-4-3-8(13)7-9(11)14/h3-7H,14H2,1-2H3
InChIKeyRNVQKNRCWXPKAY-UHFFFAOYSA-N
XLogP1.30
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrazole-3-carboxamide?
The IUPAC name of 1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrazole-3-carboxamide (CID 64782079) is 1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrazole-3-carboxamide is CN(C)C(=O)c1ccn(-c2ccc(F)cc2N)n1.
What is the InChIKey of 1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrazole-3-carboxamide?
The InChIKey is RNVQKNRCWXPKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c1-16(2)12(18)10-5-6-17(15-10)11-4-3-8(13)7-9(11)14/h3-7H,14H2,1-2H3.
What are the key properties of 1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrazole-3-carboxamide?
1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrazole-3-carboxamide has a molecular weight of 248.26 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 64782079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).