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

C18H18FN5O3 — CID 19494096

IUPAC5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1c(C(=O)O)cnn1C
InChIInChI=1S/C18H18FN5O3/c1-10-15(21-17(25)16-14(18(26)27)8-20-23(16)3)11(2)24(22-10)9-12-4-6-13(19)7-5-12/h4-8H,9H2,1-3H3,(H,21,25)(H,26,27)
InChIKeyKEMQGCPCYRFAGS-UHFFFAOYSA-N
MW371.37 g/mol
LogP2.37
Rot. Bonds5

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

5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 19494096) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID19494096
Molecular FormulaC18H18FN5O3
Molecular Weight371.37 g/mol
Exact Mass371.14
IUPAC Name5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1c(C(=O)O)cnn1C
InChIInChI=1S/C18H18FN5O3/c1-10-15(21-17(25)16-14(18(26)27)8-20-23(16)3)11(2)24(22-10)9-12-4-6-13(19)7-5-12/h4-8H,9H2,1-3H3,(H,21,25)(H,26,27)
InChIKeyKEMQGCPCYRFAGS-UHFFFAOYSA-N
XLogP2.37
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.37
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]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 19494096) is 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid is Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1c(C(=O)O)cnn1C.
What is the InChIKey of 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is KEMQGCPCYRFAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3/c1-10-15(21-17(25)16-14(18(26)27)8-20-23(16)3)11(2)24(22-10)9-12-4-6-13(19)7-5-12/h4-8H,9H2,1-3H3,(H,21,25)(H,26,27).
What are the key properties of 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 371.37 g/mol, XLogP of 2.37, 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]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 19494096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).