3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C15H17N7O — CID 169344204

IUPAC3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1cc(NC=C(C#N)c2nn[nH]n2)ccc1N1CCCC1
InChIInChI=1S/C15H17N7O/c1-23-14-8-12(4-5-13(14)22-6-2-3-7-22)17-10-11(9-16)15-18-20-21-19-15/h4-5,8,10,17H,2-3,6-7H2,1H3,(H,18,19,20,21)
InChIKeyDZSVKUJJSMCVNR-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.79
Rot. Bonds5

About 3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169344204) has the molecular formula C15H17N7O and a molecular weight of 311.35 g/mol. Its IUPAC name is 3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169344204
Molecular FormulaC15H17N7O
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1cc(NC=C(C#N)c2nn[nH]n2)ccc1N1CCCC1
InChIInChI=1S/C15H17N7O/c1-23-14-8-12(4-5-13(14)22-6-2-3-7-22)17-10-11(9-16)15-18-20-21-19-15/h4-5,8,10,17H,2-3,6-7H2,1H3,(H,18,19,20,21)
InChIKeyDZSVKUJJSMCVNR-UHFFFAOYSA-N
XLogP1.79
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346961
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344451
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 169345263
methyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate
CID 169346022
3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345191
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
3-[4-(3-pyrrolidin-1-ylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343584
3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342755
3-[4-(difluoromethoxy)-3-ethoxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344830
tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169344861
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169344204) is 3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is COc1cc(NC=C(C#N)c2nn[nH]n2)ccc1N1CCCC1.
What is the InChIKey of 3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is DZSVKUJJSMCVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O/c1-23-14-8-12(4-5-13(14)22-6-2-3-7-22)17-10-11(9-16)15-18-20-21-19-15/h4-5,8,10,17H,2-3,6-7H2,1H3,(H,18,19,20,21).
What are the key properties of 3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 311.35 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169344204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).