(3-chloro-1-benzothiophen-2-yl)-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)methanone

C23H23ClN2OS — CID 24862714

IUPAC(3-chloro-1-benzothiophen-2-yl)-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)methanone
SMILESCCCCCC1=NN(C(=O)c2sc3ccccc3c2Cl)CC1c1ccccc1
InChIInChI=1S/C23H23ClN2OS/c1-2-3-5-13-19-18(16-10-6-4-7-11-16)15-26(25-19)23(27)22-21(24)17-12-8-9-14-20(17)28-22/h4,6-12,14,18H,2-3,5,13,15H2,1H3
InChIKeyAGHIDQUCQYSRDQ-UHFFFAOYSA-N
MW410.97 g/mol
LogP6.73
Rot. Bonds6

About (3-chloro-1-benzothiophen-2-yl)-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)methanone

(3-chloro-1-benzothiophen-2-yl)-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)methanone (PubChem CID 24862714) has the molecular formula C23H23ClN2OS and a molecular weight of 410.97 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)methanone.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)methanone
PubChem CID24862714
Molecular FormulaC23H23ClN2OS
Molecular Weight410.97 g/mol
Exact Mass410.12
IUPAC Name(3-chloro-1-benzothiophen-2-yl)-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)methanone
SMILESCCCCCC1=NN(C(=O)c2sc3ccccc3c2Cl)CC1c1ccccc1
InChIInChI=1S/C23H23ClN2OS/c1-2-3-5-13-19-18(16-10-6-4-7-11-16)15-26(25-19)23(27)22-21(24)17-12-8-9-14-20(17)28-22/h4,6-12,14,18H,2-3,5,13,15H2,1H3
InChIKeyAGHIDQUCQYSRDQ-UHFFFAOYSA-N
XLogP6.73
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.97
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-pentyl-4-phenyl-N-(1-phenylethyl)-3,4-dihydropyrazole-2-carboxamide
CID 24863230
3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
3-(3-chloro-1-benzothiophene-2-carbonyl)-4-ethyl-1,3-thiazolidin-2-one
CID 4963009
(3-chloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 889572
5-butyl-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 142696305
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
5-butyl-4-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-2-carboxamide
CID 24863874
N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4083903
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
(4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143585
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
3,5,5-trimethyl-2-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)hexanal
CID 87257337

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)methanone?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)methanone (CID 24862714) is (3-chloro-1-benzothiophen-2-yl)-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)methanone.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)methanone?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)methanone is CCCCCC1=NN(C(=O)c2sc3ccccc3c2Cl)CC1c1ccccc1.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)methanone?
The InChIKey is AGHIDQUCQYSRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2OS/c1-2-3-5-13-19-18(16-10-6-4-7-11-16)15-26(25-19)23(27)22-21(24)17-12-8-9-14-20(17)28-22/h4,6-12,14,18H,2-3,5,13,15H2,1H3.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)methanone?
(3-chloro-1-benzothiophen-2-yl)-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)methanone has a molecular weight of 410.97 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)-(5-pentyl-4-phenyl-3,4-dihydropyrazol-2-yl)methanone is sourced from PubChem (CID 24862714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).