2-amino-4-fluoro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide

C14H18FN5O — CID 79231107

IUPAC2-amino-4-fluoro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide
SMILESCc1nn(C)c(C)c1CNc1cc(C(N)=O)c(N)cc1F
InChIInChI=1S/C14H18FN5O/c1-7-10(8(2)20(3)19-7)6-18-13-4-9(14(17)21)12(16)5-11(13)15/h4-5,18H,6,16H2,1-3H3,(H2,17,21)
InChIKeyQHWQIRWZJNLXNH-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.47
Rot. Bonds4

About 2-amino-4-fluoro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide

2-amino-4-fluoro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide (PubChem CID 79231107) has the molecular formula C14H18FN5O and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide.

Molecular Properties

Compound Name2-amino-4-fluoro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide
PubChem CID79231107
Molecular FormulaC14H18FN5O
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC Name2-amino-4-fluoro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide
SMILESCc1nn(C)c(C)c1CNc1cc(C(N)=O)c(N)cc1F
InChIInChI=1S/C14H18FN5O/c1-7-10(8(2)20(3)19-7)6-18-13-4-9(14(17)21)12(16)5-11(13)15/h4-5,18H,6,16H2,1-3H3,(H2,17,21)
InChIKeyQHWQIRWZJNLXNH-UHFFFAOYSA-N
XLogP1.47
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 79242452
2,4-difluoro-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43725070
2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid
CID 79835108
3-amino-N-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide
CID 82992380
methyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate
CID 79231109
4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide
CID 28614415
5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 107929104
2-amino-4-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 79225523
methyl N-[2-fluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]carbamate
CID 75502427
2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzamide
CID 107464501
2-amino-4-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzamide
CID 63825433
2,4-difluoro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzamide
CID 62472762

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide?
The IUPAC name of 2-amino-4-fluoro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide (CID 79231107) is 2-amino-4-fluoro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide.
What is the SMILES notation for 2-amino-4-fluoro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide?
The canonical SMILES for 2-amino-4-fluoro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide is Cc1nn(C)c(C)c1CNc1cc(C(N)=O)c(N)cc1F.
What is the InChIKey of 2-amino-4-fluoro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide?
The InChIKey is QHWQIRWZJNLXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O/c1-7-10(8(2)20(3)19-7)6-18-13-4-9(14(17)21)12(16)5-11(13)15/h4-5,18H,6,16H2,1-3H3,(H2,17,21).
What are the key properties of 2-amino-4-fluoro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide?
2-amino-4-fluoro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide has a molecular weight of 291.33 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide is sourced from PubChem (CID 79231107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).