N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide

C27H29N5O2S — CID 2329736

IUPACN-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIInChI=1S/C27H29N5O2S/c1-3-31(4-2)17-16-28-26(33)20-12-14-21(15-13-20)29-27(34)23-19-32(22-9-6-5-7-10-22)30-25(23)24-11-8-18-35-24/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyCLEJNLVRUMTEIS-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.92
Rot. Bonds10

About N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide

N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide (PubChem CID 2329736) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
PubChem CID2329736
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC NameN-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIInChI=1S/C27H29N5O2S/c1-3-31(4-2)17-16-28-26(33)20-12-14-21(15-13-20)29-27(34)23-19-32(22-9-6-5-7-10-22)30-25(23)24-11-8-18-35-24/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyCLEJNLVRUMTEIS-UHFFFAOYSA-N
XLogP4.92
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide (CID 2329736) is N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide is CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1.
What is the InChIKey of N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide?
The InChIKey is CLEJNLVRUMTEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-3-31(4-2)17-16-28-26(33)20-12-14-21(15-13-20)29-27(34)23-19-32(22-9-6-5-7-10-22)30-25(23)24-11-8-18-35-24/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,28,33)(H,29,34).
What are the key properties of N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide?
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 2329736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).