[2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone

C19H19ClN4O — CID 42953207

IUPAC[2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone
SMILESCCn1nnc2cc(C(=O)N3CCCC3c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C19H19ClN4O/c1-2-24-18-10-7-14(12-16(18)21-22-24)19(25)23-11-3-4-17(23)13-5-8-15(20)9-6-13/h5-10,12,17H,2-4,11H2,1H3
InChIKeyVQXJMOBWUXCROF-UHFFFAOYSA-N
MW354.84 g/mol
LogP4.08
Rot. Bonds3

About [2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone

[2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone (PubChem CID 42953207) has the molecular formula C19H19ClN4O and a molecular weight of 354.84 g/mol. Its IUPAC name is [2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone
PubChem CID42953207
Molecular FormulaC19H19ClN4O
Molecular Weight354.84 g/mol
Exact Mass354.12
IUPAC Name[2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone
SMILESCCn1nnc2cc(C(=O)N3CCCC3c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C19H19ClN4O/c1-2-24-18-10-7-14(12-16(18)21-22-24)19(25)23-11-3-4-17(23)13-5-8-15(20)9-6-13/h5-10,12,17H,2-4,11H2,1H3
InChIKeyVQXJMOBWUXCROF-UHFFFAOYSA-N
XLogP4.08
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-oxidanylidene-1~{H}-pyridin-3-yl)phenyl]ethanamide
CID 156026028
1-(4-Chlorobenzoyl)-1H-benzotriazole
CID 746939
2-(Benzotriazol-1-yl)-1-[4-(diethylamino)phenyl]ethanone
CID 15959243
2-(Benzotriazol-1-yl)-1-(4-chlorophenyl)ethanone
CID 677475
1-methyl-N-phenyl-1H-benzotriazole-5-carboxamide
CID 900745
2-(Benzotriazol-1-yl)-1-(4-dimethylaminophenyl)ethanone
CID 15959247
US10669268, Example 19.02
CID 118270486
1-(4-Chloro-phenyl)-2-[4-(5-methyl-benzotriazol-1-yl)-piperidin-1-yl]-ethanone
CID 644473
N-cyclohexyl-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide
CID 900740
1-methyl-N-(4-methylphenyl)-1H-1,2,3-benzotriazole-5-carboxamide
CID 900757
N-[2-(1-cyclohexen-1-yl)ethyl]-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide
CID 977104
(1-Methylbenzotriazol-5-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 2950653

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone?
The IUPAC name of [2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone (CID 42953207) is [2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone.
What is the SMILES notation for [2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone?
The canonical SMILES for [2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone is CCn1nnc2cc(C(=O)N3CCCC3c3ccc(Cl)cc3)ccc21.
What is the InChIKey of [2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone?
The InChIKey is VQXJMOBWUXCROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O/c1-2-24-18-10-7-14(12-16(18)21-22-24)19(25)23-11-3-4-17(23)13-5-8-15(20)9-6-13/h5-10,12,17H,2-4,11H2,1H3.
What are the key properties of [2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone?
[2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone has a molecular weight of 354.84 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone is sourced from PubChem (CID 42953207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).