1-[(2-fluorophenyl)methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-3-carboxylic acid

C17H20FN3O4 — CID 118962877

IUPAC1-[(2-fluorophenyl)methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-3-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)c1cc(C(=O)O)nn1Cc1ccccc1F
InChIInChI=1S/C17H20FN3O4/c1-17(2,3)25-16(24)20(4)14-9-13(15(22)23)19-21(14)10-11-7-5-6-8-12(11)18/h5-9H,10H2,1-4H3,(H,22,23)
InChIKeyPRQKNEOAYUHHKK-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.14
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-3-carboxylic acid

1-[(2-fluorophenyl)methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-3-carboxylic acid (PubChem CID 118962877) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-3-carboxylic acid
PubChem CID118962877
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name1-[(2-fluorophenyl)methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-3-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)c1cc(C(=O)O)nn1Cc1ccccc1F
InChIInChI=1S/C17H20FN3O4/c1-17(2,3)25-16(24)20(4)14-9-13(15(22)23)19-21(14)10-11-7-5-6-8-12(11)18/h5-9H,10H2,1-4H3,(H,22,23)
InChIKeyPRQKNEOAYUHHKK-UHFFFAOYSA-N
XLogP3.14
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 154636989
5-[(4-Methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 154636998
1-Benzyl-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168271053
1-[(3,5-Dimethylphenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168274334
1-[(3,4-Difluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168276085
1-[(2-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168276760
1-[(4-Acetylphenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168278286
5-[(4-Methylbenzoyl)amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 168278836
5-[(4-Methylbenzoyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168279771
5-[(4-Ethylbenzoyl)amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168280360
5-[(4-Methylbenzoyl)amino]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 168282149
1-(Cyclohexylmethyl)-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168283280

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-3-carboxylic acid (CID 118962877) is 1-[(2-fluorophenyl)methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-3-carboxylic acid is CN(C(=O)OC(C)(C)C)c1cc(C(=O)O)nn1Cc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-3-carboxylic acid?
The InChIKey is PRQKNEOAYUHHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-17(2,3)25-16(24)20(4)14-9-13(15(22)23)19-21(14)10-11-7-5-6-8-12(11)18/h5-9H,10H2,1-4H3,(H,22,23).
What are the key properties of 1-[(2-fluorophenyl)methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-3-carboxylic acid?
1-[(2-fluorophenyl)methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-3-carboxylic acid has a molecular weight of 349.36 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-3-carboxylic acid is sourced from PubChem (CID 118962877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).