5-cyclopropyl-1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid

C25H24FN3O3 — CID 126754230

IUPAC5-cyclopropyl-1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid
SMILESCN(CC1CC1)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1F
InChIInChI=1S/C25H24FN3O3/c1-28(14-15-8-9-15)24(30)20-7-3-6-19(22(20)26)17-4-2-5-18(12-17)29-23(16-10-11-16)21(13-27-29)25(31)32/h2-7,12-13,15-16H,8-11,14H2,1H3,(H,31,32)
InChIKeyDVUZTCBOJDHAAL-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.74
Rot. Bonds7

About 5-cyclopropyl-1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid

5-cyclopropyl-1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid (PubChem CID 126754230) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is 5-cyclopropyl-1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid
PubChem CID126754230
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Name5-cyclopropyl-1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid
SMILESCN(CC1CC1)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1F
InChIInChI=1S/C25H24FN3O3/c1-28(14-15-8-9-15)24(30)20-7-3-6-19(22(20)26)17-4-2-5-18(12-17)29-23(16-10-11-16)21(13-27-29)25(31)32/h2-7,12-13,15-16H,8-11,14H2,1H3,(H,31,32)
InChIKeyDVUZTCBOJDHAAL-UHFFFAOYSA-N
XLogP4.74
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid (CID 126754230) is 5-cyclopropyl-1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid is CN(CC1CC1)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1F.
What is the InChIKey of 5-cyclopropyl-1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid?
The InChIKey is DVUZTCBOJDHAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-28(14-15-8-9-15)24(30)20-7-3-6-19(22(20)26)17-4-2-5-18(12-17)29-23(16-10-11-16)21(13-27-29)25(31)32/h2-7,12-13,15-16H,8-11,14H2,1H3,(H,31,32).
What are the key properties of 5-cyclopropyl-1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid?
5-cyclopropyl-1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 433.48 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 126754230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).