3-[[5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid

C29H22Cl2N4O3S — CID 44592622

IUPAC3-[[5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2ccc(-c3cc(-c4cccnc4)nn3-c3ccc(Cl)c(Cl)c3)s2)cc1
InChIInChI=1S/C29H22Cl2N4O3S/c1-17-4-6-18(7-5-17)23(15-28(36)37)33-29(38)27-11-10-26(39-27)25-14-24(19-3-2-12-32-16-19)34-35(25)20-8-9-21(30)22(31)13-20/h2-14,16,23H,15H2,1H3,(H,33,38)(H,36,37)
InChIKeyQKBFDNIQMLYDIM-UHFFFAOYSA-N
MW577.49 g/mol
LogP7.22
Rot. Bonds8

About 3-[[5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid

3-[[5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 44592622) has the molecular formula C29H22Cl2N4O3S and a molecular weight of 577.49 g/mol. Its IUPAC name is 3-[[5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID44592622
Molecular FormulaC29H22Cl2N4O3S
Molecular Weight577.49 g/mol
Exact Mass576.08
IUPAC Name3-[[5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2ccc(-c3cc(-c4cccnc4)nn3-c3ccc(Cl)c(Cl)c3)s2)cc1
InChIInChI=1S/C29H22Cl2N4O3S/c1-17-4-6-18(7-5-17)23(15-28(36)37)33-29(38)27-11-10-26(39-27)25-14-24(19-3-2-12-32-16-19)34-35(25)20-8-9-21(30)22(31)13-20/h2-14,16,23H,15H2,1H3,(H,33,38)(H,36,37)
InChIKeyQKBFDNIQMLYDIM-UHFFFAOYSA-N
XLogP7.22
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.49
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[[5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid (CID 44592622) is 3-[[5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C(CC(=O)O)NC(=O)c2ccc(-c3cc(-c4cccnc4)nn3-c3ccc(Cl)c(Cl)c3)s2)cc1.
What is the InChIKey of 3-[[5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is QKBFDNIQMLYDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N4O3S/c1-17-4-6-18(7-5-17)23(15-28(36)37)33-29(38)27-11-10-26(39-27)25-14-24(19-3-2-12-32-16-19)34-35(25)20-8-9-21(30)22(31)13-20/h2-14,16,23H,15H2,1H3,(H,33,38)(H,36,37).
What are the key properties of 3-[[5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
3-[[5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 577.49 g/mol, XLogP of 7.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 44592622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).