1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrazole-3-carboxamide

C12H19FN4O — CID 154637391

IUPAC1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrazole-3-carboxamide
SMILESCC(C)(C)NC(=O)c1ccn(C/C(=C/F)CN)n1
InChIInChI=1S/C12H19FN4O/c1-12(2,3)15-11(18)10-4-5-17(16-10)8-9(6-13)7-14/h4-6H,7-8,14H2,1-3H3,(H,15,18)/b9-6+
InChIKeyFZBBBGNFXLKNNX-RMKNXTFCSA-N
MW254.31 g/mol
LogP1.22
Rot. Bonds4

About 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrazole-3-carboxamide

1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrazole-3-carboxamide (PubChem CID 154637391) has the molecular formula C12H19FN4O and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrazole-3-carboxamide
PubChem CID154637391
Molecular FormulaC12H19FN4O
Molecular Weight254.31 g/mol
Exact Mass254.15
IUPAC Name1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrazole-3-carboxamide
SMILESCC(C)(C)NC(=O)c1ccn(C/C(=C/F)CN)n1
InChIInChI=1S/C12H19FN4O/c1-12(2,3)15-11(18)10-4-5-17(16-10)8-9(6-13)7-14/h4-6H,7-8,14H2,1-3H3,(H,15,18)/b9-6+
InChIKeyFZBBBGNFXLKNNX-RMKNXTFCSA-N
XLogP1.22
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[3-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate
CID 175038341
1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-methylpyrazole-3-carboxamide
CID 163927785
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide
CID 71812247
1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-ethylpyrrole-3-carboxamide
CID 154637350
[(E)-2-[[4-(tert-butylcarbamoyl)pyrazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 166783853
N-tert-butyl-5-[(2E)-2-(fluoromethylidene)butoxy]pyridine-2-carboxamide
CID 159419183
3-N,6-N-ditert-butylpyridazine-3,6-dicarboxamide
CID 139234600
N-(4-hydroxy-2-methylbutan-2-yl)-1-methylpyrazole-3-carboxamide
CID 103944808
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-ethylpyrazolo[4,3-c]pyridin-4-one;hydrochloride
CID 154637483
N-(1-amino-2-methylpropan-2-yl)-1-phenylpyrazole-3-carboxamide
CID 119525053
N-(3-aminopropyl)-1-ethylpyrazole-3-carboxamide
CID 19621049
N,1-diethylpyrazole-3-carboxamide
CID 19262384

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrazole-3-carboxamide?
The IUPAC name of 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrazole-3-carboxamide (CID 154637391) is 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrazole-3-carboxamide is CC(C)(C)NC(=O)c1ccn(C/C(=C/F)CN)n1.
What is the InChIKey of 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrazole-3-carboxamide?
The InChIKey is FZBBBGNFXLKNNX-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H19FN4O/c1-12(2,3)15-11(18)10-4-5-17(16-10)8-9(6-13)7-14/h4-6H,7-8,14H2,1-3H3,(H,15,18)/b9-6+.
What are the key properties of 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrazole-3-carboxamide?
1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrazole-3-carboxamide has a molecular weight of 254.31 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrazole-3-carboxamide is sourced from PubChem (CID 154637391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).