5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid

C16H14FN5O3 — CID 19494157

IUPAC5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)Nc1ccn(Cc2ccc(F)cc2)n1
InChIInChI=1S/C16H14FN5O3/c1-21-14(12(8-18-21)16(24)25)15(23)19-13-6-7-22(20-13)9-10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,24,25)(H,19,20,23)
InChIKeyWGCPXQAIHDXSSY-UHFFFAOYSA-N
MW343.32 g/mol
LogP1.75
Rot. Bonds5

About 5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid

5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 19494157) has the molecular formula C16H14FN5O3 and a molecular weight of 343.32 g/mol. Its IUPAC name is 5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID19494157
Molecular FormulaC16H14FN5O3
Molecular Weight343.32 g/mol
Exact Mass343.11
IUPAC Name5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)Nc1ccn(Cc2ccc(F)cc2)n1
InChIInChI=1S/C16H14FN5O3/c1-21-14(12(8-18-21)16(24)25)15(23)19-13-6-7-22(20-13)9-10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,24,25)(H,19,20,23)
InChIKeyWGCPXQAIHDXSSY-UHFFFAOYSA-N
XLogP1.75
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 19494157) is 5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1C(=O)Nc1ccn(Cc2ccc(F)cc2)n1.
What is the InChIKey of 5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is WGCPXQAIHDXSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O3/c1-21-14(12(8-18-21)16(24)25)15(23)19-13-6-7-22(20-13)9-10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,24,25)(H,19,20,23).
What are the key properties of 5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 343.32 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 19494157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).