N-[4-[5-(4-ethylbenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide

C27H26N4O3S — CID 42729911

IUPACN-[4-[5-(4-ethylbenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESCCc1ccc(C(=O)N2CCC3=NN(c4ccc(NC(=O)Cc5cccs5)cc4)C(=O)C3C2)cc1
InChIInChI=1S/C27H26N4O3S/c1-2-18-5-7-19(8-6-18)26(33)30-14-13-24-23(17-30)27(34)31(29-24)21-11-9-20(10-12-21)28-25(32)16-22-4-3-15-35-22/h3-12,15,23H,2,13-14,16-17H2,1H3,(H,28,32)
InChIKeyYUHFBVPOKUAVDK-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.36
Rot. Bonds6

About N-[4-[5-(4-ethylbenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide

N-[4-[5-(4-ethylbenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 42729911) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-[4-[5-(4-ethylbenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[4-[5-(4-ethylbenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
PubChem CID42729911
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC NameN-[4-[5-(4-ethylbenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESCCc1ccc(C(=O)N2CCC3=NN(c4ccc(NC(=O)Cc5cccs5)cc4)C(=O)C3C2)cc1
InChIInChI=1S/C27H26N4O3S/c1-2-18-5-7-19(8-6-18)26(33)30-14-13-24-23(17-30)27(34)31(29-24)21-11-9-20(10-12-21)28-25(32)16-22-4-3-15-35-22/h3-12,15,23H,2,13-14,16-17H2,1H3,(H,28,32)
InChIKeyYUHFBVPOKUAVDK-UHFFFAOYSA-N
XLogP4.36
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-ethylbenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[4-[5-(4-ethylbenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (CID 42729911) is N-[4-[5-(4-ethylbenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[4-[5-(4-ethylbenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[4-[5-(4-ethylbenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is CCc1ccc(C(=O)N2CCC3=NN(c4ccc(NC(=O)Cc5cccs5)cc4)C(=O)C3C2)cc1.
What is the InChIKey of N-[4-[5-(4-ethylbenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is YUHFBVPOKUAVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-2-18-5-7-19(8-6-18)26(33)30-14-13-24-23(17-30)27(34)31(29-24)21-11-9-20(10-12-21)28-25(32)16-22-4-3-15-35-22/h3-12,15,23H,2,13-14,16-17H2,1H3,(H,28,32).
What are the key properties of N-[4-[5-(4-ethylbenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
N-[4-[5-(4-ethylbenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 486.60 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-ethylbenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 42729911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).