1-benzhydryl-3-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]urea

C23H22N4OS — CID 86266407

IUPAC1-benzhydryl-3-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]urea
SMILESO=C(NCCn1ccc(-c2ccsc2)n1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N4OS/c28-23(24-13-15-27-14-11-21(26-27)20-12-16-29-17-20)25-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,14,16-17,22H,13,15H2,(H2,24,25,28)
InChIKeyTTYOLUNKFZNFED-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.70
Rot. Bonds7

About 1-benzhydryl-3-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]urea

1-benzhydryl-3-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]urea (PubChem CID 86266407) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-benzhydryl-3-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]urea
PubChem CID86266407
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name1-benzhydryl-3-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]urea
SMILESO=C(NCCn1ccc(-c2ccsc2)n1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N4OS/c28-23(24-13-15-27-14-11-21(26-27)20-12-16-29-17-20)25-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,14,16-17,22H,13,15H2,(H2,24,25,28)
InChIKeyTTYOLUNKFZNFED-UHFFFAOYSA-N
XLogP4.70
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-Cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(4-fluoro-phenyl)-(2-thiophen-2-yl-acetyl)-amino]-acetamide
CID 3191222
2-(4,5,6,7-tetrahydroindazol-2-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 5308543
(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 24981883
N,4-Dimethyl-3-(2-thienyl)-1H-pyrazole-1-carboxamide
CID 2805457
N-Cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(4-ethyl-phenyl)-(2-thiophen-2-yl-acetyl)-amino]-acetamide
CID 3191217
N-Cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(4-isopropyl-phenyl)-(2-thiophen-2-yl-acetyl)-amino]-acetamide
CID 3191218
N-Cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(2-thiophen-2-yl-acetyl)-o-tolyl-amino]-acetamide
CID 3191219
2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine
CID 4792479
1-[5-(4-methylphenyl)-1'-phenyl-3'-(thiophen-2-yl)-3,4-dihydro-1'H,2H-[3,4'-bipyrazole]-2-yl]ethan-1-one
CID 16276873
3-[3-(3-methyl-2-thienyl)phenyl]-1-(3-pyrrolidinylmethyl)-1H-pyrazole
CID 45202806
1-(1-Benzothiophen-3-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 2816301
1-[1-[(3-Cyanophenyl)methyl]pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea
CID 3387984

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]urea?
The IUPAC name of 1-benzhydryl-3-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]urea (CID 86266407) is 1-benzhydryl-3-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-benzhydryl-3-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]urea?
The canonical SMILES for 1-benzhydryl-3-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]urea is O=C(NCCn1ccc(-c2ccsc2)n1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]urea?
The InChIKey is TTYOLUNKFZNFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c28-23(24-13-15-27-14-11-21(26-27)20-12-16-29-17-20)25-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,14,16-17,22H,13,15H2,(H2,24,25,28).
What are the key properties of 1-benzhydryl-3-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]urea?
1-benzhydryl-3-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]urea has a molecular weight of 402.52 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]urea is sourced from PubChem (CID 86266407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).