N-[2-(diethylamino)ethylcarbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

C24H29N5O2S — CID 2323138

IUPACN-[2-(diethylamino)ethylcarbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCCN(CC)CCNC(=S)NC(=O)c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C24H29N5O2S/c1-4-28(5-2)16-15-25-24(32)26-23(30)21-17-29(19-9-7-6-8-10-19)27-22(21)18-11-13-20(31-3)14-12-18/h6-14,17H,4-5,15-16H2,1-3H3,(H2,25,26,30,32)
InChIKeyJMWYNZLUZZSLNI-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.49
Rot. Bonds9

About N-[2-(diethylamino)ethylcarbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

N-[2-(diethylamino)ethylcarbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 2323138) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is N-[2-(diethylamino)ethylcarbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethylcarbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID2323138
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC NameN-[2-(diethylamino)ethylcarbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCCN(CC)CCNC(=S)NC(=O)c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C24H29N5O2S/c1-4-28(5-2)16-15-25-24(32)26-23(30)21-17-29(19-9-7-6-8-10-19)27-22(21)18-11-13-20(31-3)14-12-18/h6-14,17H,4-5,15-16H2,1-3H3,(H2,25,26,30,32)
InChIKeyJMWYNZLUZZSLNI-UHFFFAOYSA-N
XLogP3.49
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethylcarbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethylcarbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (CID 2323138) is N-[2-(diethylamino)ethylcarbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethylcarbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethylcarbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is CCN(CC)CCNC(=S)NC(=O)c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1.
What is the InChIKey of N-[2-(diethylamino)ethylcarbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is JMWYNZLUZZSLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-4-28(5-2)16-15-25-24(32)26-23(30)21-17-29(19-9-7-6-8-10-19)27-22(21)18-11-13-20(31-3)14-12-18/h6-14,17H,4-5,15-16H2,1-3H3,(H2,25,26,30,32).
What are the key properties of N-[2-(diethylamino)ethylcarbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
N-[2-(diethylamino)ethylcarbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 451.60 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethylcarbamothioyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 2323138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).