1-[3-[(1R,3S)-3-[(2R)-2-butylpyrrolidine-1-carbonyl]cyclohexyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid

C28H37N3O3 — CID 129024631

IUPAC1-[3-[(1R,3S)-3-[(2R)-2-butylpyrrolidine-1-carbonyl]cyclohexyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESCCCC[C@@H]1CCCN1C(=O)[C@H]1CCC[C@@H](c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)C1
InChIInChI=1S/C28H37N3O3/c1-2-3-10-23-12-6-15-30(23)27(32)22-9-4-7-20(16-22)21-8-5-11-24(17-21)31-26(19-13-14-19)25(18-29-31)28(33)34/h5,8,11,17-20,22-23H,2-4,6-7,9-10,12-16H2,1H3,(H,33,34)/t20-,22+,23-/m1/s1
InChIKeyUHBPMQISVQNVGD-AKIFATBCSA-N
MW463.62 g/mol
LogP5.90
Rot. Bonds8

About 1-[3-[(1R,3S)-3-[(2R)-2-butylpyrrolidine-1-carbonyl]cyclohexyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid

1-[3-[(1R,3S)-3-[(2R)-2-butylpyrrolidine-1-carbonyl]cyclohexyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (PubChem CID 129024631) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 1-[3-[(1R,3S)-3-[(2R)-2-butylpyrrolidine-1-carbonyl]cyclohexyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(1R,3S)-3-[(2R)-2-butylpyrrolidine-1-carbonyl]cyclohexyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
PubChem CID129024631
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name1-[3-[(1R,3S)-3-[(2R)-2-butylpyrrolidine-1-carbonyl]cyclohexyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESCCCC[C@@H]1CCCN1C(=O)[C@H]1CCC[C@@H](c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)C1
InChIInChI=1S/C28H37N3O3/c1-2-3-10-23-12-6-15-30(23)27(32)22-9-4-7-20(16-22)21-8-5-11-24(17-21)31-26(19-13-14-19)25(18-29-31)28(33)34/h5,8,11,17-20,22-23H,2-4,6-7,9-10,12-16H2,1H3,(H,33,34)/t20-,22+,23-/m1/s1
InChIKeyUHBPMQISVQNVGD-AKIFATBCSA-N
XLogP5.90
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R,3S)-3-[(2R)-2-butylpyrrolidine-1-carbonyl]cyclohexyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[(1R,3S)-3-[(2R)-2-butylpyrrolidine-1-carbonyl]cyclohexyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (CID 129024631) is 1-[3-[(1R,3S)-3-[(2R)-2-butylpyrrolidine-1-carbonyl]cyclohexyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(1R,3S)-3-[(2R)-2-butylpyrrolidine-1-carbonyl]cyclohexyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[(1R,3S)-3-[(2R)-2-butylpyrrolidine-1-carbonyl]cyclohexyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid is CCCC[C@@H]1CCCN1C(=O)[C@H]1CCC[C@@H](c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)C1.
What is the InChIKey of 1-[3-[(1R,3S)-3-[(2R)-2-butylpyrrolidine-1-carbonyl]cyclohexyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The InChIKey is UHBPMQISVQNVGD-AKIFATBCSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-2-3-10-23-12-6-15-30(23)27(32)22-9-4-7-20(16-22)21-8-5-11-24(17-21)31-26(19-13-14-19)25(18-29-31)28(33)34/h5,8,11,17-20,22-23H,2-4,6-7,9-10,12-16H2,1H3,(H,33,34)/t20-,22+,23-/m1/s1.
What are the key properties of 1-[3-[(1R,3S)-3-[(2R)-2-butylpyrrolidine-1-carbonyl]cyclohexyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
1-[3-[(1R,3S)-3-[(2R)-2-butylpyrrolidine-1-carbonyl]cyclohexyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid has a molecular weight of 463.62 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R,3S)-3-[(2R)-2-butylpyrrolidine-1-carbonyl]cyclohexyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid is sourced from PubChem (CID 129024631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).