1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridazin-3-ylcyclopropyl)pyrazole-4-carboxylic acid

C32H33N5O3 — CID 126754293

IUPAC1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridazin-3-ylcyclopropyl)pyrazole-4-carboxylic acid
SMILESCCCC1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3c3cccnn3)c2)c1
InChIInChI=1S/C32H33N5O3/c1-2-8-24-12-3-4-16-36(24)31(38)23-11-5-9-21(17-23)22-10-6-13-25(18-22)37-30(28(20-34-37)32(39)40)27-19-26(27)29-14-7-15-33-35-29/h5-7,9-11,13-15,17-18,20,24,26-27H,2-4,8,12,16,19H2,1H3,(H,39,40)
InChIKeyKIQXPANGTBDFMC-UHFFFAOYSA-N
MW535.65 g/mol
LogP6.09
Rot. Bonds8

About 1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridazin-3-ylcyclopropyl)pyrazole-4-carboxylic acid

1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridazin-3-ylcyclopropyl)pyrazole-4-carboxylic acid (PubChem CID 126754293) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridazin-3-ylcyclopropyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridazin-3-ylcyclopropyl)pyrazole-4-carboxylic acid
PubChem CID126754293
Molecular FormulaC32H33N5O3
Molecular Weight535.65 g/mol
Exact Mass535.26
IUPAC Name1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridazin-3-ylcyclopropyl)pyrazole-4-carboxylic acid
SMILESCCCC1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3c3cccnn3)c2)c1
InChIInChI=1S/C32H33N5O3/c1-2-8-24-12-3-4-16-36(24)31(38)23-11-5-9-21(17-23)22-10-6-13-25(18-22)37-30(28(20-34-37)32(39)40)27-19-26(27)29-14-7-15-33-35-29/h5-7,9-11,13-15,17-18,20,24,26-27H,2-4,8,12,16,19H2,1H3,(H,39,40)
InChIKeyKIQXPANGTBDFMC-UHFFFAOYSA-N
XLogP6.09
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridazin-3-ylcyclopropyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridazin-3-ylcyclopropyl)pyrazole-4-carboxylic acid (CID 126754293) is 1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridazin-3-ylcyclopropyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridazin-3-ylcyclopropyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridazin-3-ylcyclopropyl)pyrazole-4-carboxylic acid is CCCC1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3c3cccnn3)c2)c1.
What is the InChIKey of 1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridazin-3-ylcyclopropyl)pyrazole-4-carboxylic acid?
The InChIKey is KIQXPANGTBDFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3/c1-2-8-24-12-3-4-16-36(24)31(38)23-11-5-9-21(17-23)22-10-6-13-25(18-22)37-30(28(20-34-37)32(39)40)27-19-26(27)29-14-7-15-33-35-29/h5-7,9-11,13-15,17-18,20,24,26-27H,2-4,8,12,16,19H2,1H3,(H,39,40).
What are the key properties of 1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridazin-3-ylcyclopropyl)pyrazole-4-carboxylic acid?
1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridazin-3-ylcyclopropyl)pyrazole-4-carboxylic acid has a molecular weight of 535.65 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridazin-3-ylcyclopropyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 126754293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).