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

C14H14ClN7 — CID 169344451

IUPAC3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(Cl)ccc1N1CCCC1)c1nn[nH]n1
InChIInChI=1S/C14H14ClN7/c15-11-3-4-13(22-5-1-2-6-22)12(7-11)17-9-10(8-16)14-18-20-21-19-14/h3-4,7,9,17H,1-2,5-6H2,(H,18,19,20,21)
InChIKeyXHYSHZOUQQYTRT-UHFFFAOYSA-N
MW315.77 g/mol
LogP2.43
Rot. Bonds4

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

3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169344451) has the molecular formula C14H14ClN7 and a molecular weight of 315.77 g/mol. Its IUPAC name is 3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169344451
Molecular FormulaC14H14ClN7
Molecular Weight315.77 g/mol
Exact Mass315.10
IUPAC Name3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(Cl)ccc1N1CCCC1)c1nn[nH]n1
InChIInChI=1S/C14H14ClN7/c15-11-3-4-13(22-5-1-2-6-22)12(7-11)17-9-10(8-16)14-18-20-21-19-14/h3-4,7,9,17H,1-2,5-6H2,(H,18,19,20,21)
InChIKeyXHYSHZOUQQYTRT-UHFFFAOYSA-N
XLogP2.43
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.77
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342755
3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344204
3-[5-fluoro-2-(3-methylpiperidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343173
3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345427
3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342941
3-(2-chloro-5-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346682
3-(3-chloro-2-morpholin-4-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344795
3-[5-methyl-2-(2-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345154
3-[2-(pyrrolidin-1-ylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342822
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
3-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343165
3-(2-chloro-5-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342156

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169344451) is 3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cc(Cl)ccc1N1CCCC1)c1nn[nH]n1.
What is the InChIKey of 3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is XHYSHZOUQQYTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN7/c15-11-3-4-13(22-5-1-2-6-22)12(7-11)17-9-10(8-16)14-18-20-21-19-14/h3-4,7,9,17H,1-2,5-6H2,(H,18,19,20,21).
What are the key properties of 3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 315.77 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169344451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).