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

C33H34N4O3 — CID 126754761

IUPAC1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylic acid
SMILESCCCC1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3c3cccnc3)c2)c1
InChIInChI=1S/C33H34N4O3/c1-2-8-26-13-3-4-16-36(26)32(38)24-11-5-9-22(17-24)23-10-6-14-27(18-23)37-31(30(21-35-37)33(39)40)29-19-28(29)25-12-7-15-34-20-25/h5-7,9-12,14-15,17-18,20-21,26,28-29H,2-4,8,13,16,19H2,1H3,(H,39,40)
InChIKeyBGAKMUMIFCPJLV-UHFFFAOYSA-N
MW534.66 g/mol
LogP6.70
Rot. Bonds8

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

1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylic acid (PubChem CID 126754761) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is 1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylic acid
PubChem CID126754761
Molecular FormulaC33H34N4O3
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Name1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylic acid
SMILESCCCC1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3c3cccnc3)c2)c1
InChIInChI=1S/C33H34N4O3/c1-2-8-26-13-3-4-16-36(26)32(38)24-11-5-9-22(17-24)23-10-6-14-27(18-23)37-31(30(21-35-37)33(39)40)29-19-28(29)25-12-7-15-34-20-25/h5-7,9-12,14-15,17-18,20-21,26,28-29H,2-4,8,13,16,19H2,1H3,(H,39,40)
InChIKeyBGAKMUMIFCPJLV-UHFFFAOYSA-N
XLogP6.70
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylic acid (CID 126754761) is 1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylic acid is CCCC1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3c3cccnc3)c2)c1.
What is the InChIKey of 1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylic acid?
The InChIKey is BGAKMUMIFCPJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3/c1-2-8-26-13-3-4-16-36(26)32(38)24-11-5-9-22(17-24)23-10-6-14-27(18-23)37-31(30(21-35-37)33(39)40)29-19-28(29)25-12-7-15-34-20-25/h5-7,9-12,14-15,17-18,20-21,26,28-29H,2-4,8,13,16,19H2,1H3,(H,39,40).
What are the key properties of 1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylic acid?
1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylic acid has a molecular weight of 534.66 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 126754761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).