1-[3-[3-[bis(cyclopropylmethyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid

C28H28FN3O3 — CID 126754507

IUPAC1-[3-[3-[bis(cyclopropylmethyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3cccc(C(=O)N(CC4CC4)CC4CC4)c3F)c2)c1C1CC1
InChIInChI=1S/C28H28FN3O3/c29-25-22(5-2-6-23(25)27(33)31(15-17-7-8-17)16-18-9-10-18)20-3-1-4-21(13-20)32-26(19-11-12-19)24(14-30-32)28(34)35/h1-6,13-14,17-19H,7-12,15-16H2,(H,34,35)
InChIKeyGJJUSQDRCXPJIG-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.52
Rot. Bonds9

About 1-[3-[3-[bis(cyclopropylmethyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid

1-[3-[3-[bis(cyclopropylmethyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (PubChem CID 126754507) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 1-[3-[3-[bis(cyclopropylmethyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-[bis(cyclopropylmethyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
PubChem CID126754507
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name1-[3-[3-[bis(cyclopropylmethyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3cccc(C(=O)N(CC4CC4)CC4CC4)c3F)c2)c1C1CC1
InChIInChI=1S/C28H28FN3O3/c29-25-22(5-2-6-23(25)27(33)31(15-17-7-8-17)16-18-9-10-18)20-3-1-4-21(13-20)32-26(19-11-12-19)24(14-30-32)28(34)35/h1-6,13-14,17-19H,7-12,15-16H2,(H,34,35)
InChIKeyGJJUSQDRCXPJIG-UHFFFAOYSA-N
XLogP5.52
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[bis(cyclopropylmethyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[3-[bis(cyclopropylmethyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (CID 126754507) is 1-[3-[3-[bis(cyclopropylmethyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[3-[bis(cyclopropylmethyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[3-[bis(cyclopropylmethyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3cccc(C(=O)N(CC4CC4)CC4CC4)c3F)c2)c1C1CC1.
What is the InChIKey of 1-[3-[3-[bis(cyclopropylmethyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The InChIKey is GJJUSQDRCXPJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c29-25-22(5-2-6-23(25)27(33)31(15-17-7-8-17)16-18-9-10-18)20-3-1-4-21(13-20)32-26(19-11-12-19)24(14-30-32)28(34)35/h1-6,13-14,17-19H,7-12,15-16H2,(H,34,35).
What are the key properties of 1-[3-[3-[bis(cyclopropylmethyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
1-[3-[3-[bis(cyclopropylmethyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid has a molecular weight of 473.55 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[bis(cyclopropylmethyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid is sourced from PubChem (CID 126754507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).