2-[2-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]-5-oxopyrazolidin-1-yl]acetonitrile

C18H18N6O2 — CID 158679101

IUPAC2-[2-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]-5-oxopyrazolidin-1-yl]acetonitrile
SMILESCc1cc(C)cc(-c2ncn(/C=C\C(=O)N3CCC(=O)N3CC#N)n2)c1
InChIInChI=1S/C18H18N6O2/c1-13-9-14(2)11-15(10-13)18-20-12-22(21-18)6-3-16(25)23-7-4-17(26)24(23)8-5-19/h3,6,9-12H,4,7-8H2,1-2H3/b6-3-
InChIKeyKQJZTJXHAVJXTC-UTCJRWHESA-N
MW350.38 g/mol
LogP1.53
Rot. Bonds4

About 2-[2-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]-5-oxopyrazolidin-1-yl]acetonitrile

2-[2-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]-5-oxopyrazolidin-1-yl]acetonitrile (PubChem CID 158679101) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[2-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]-5-oxopyrazolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]-5-oxopyrazolidin-1-yl]acetonitrile
PubChem CID158679101
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name2-[2-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]-5-oxopyrazolidin-1-yl]acetonitrile
SMILESCc1cc(C)cc(-c2ncn(/C=C\C(=O)N3CCC(=O)N3CC#N)n2)c1
InChIInChI=1S/C18H18N6O2/c1-13-9-14(2)11-15(10-13)18-20-12-22(21-18)6-3-16(25)23-7-4-17(26)24(23)8-5-19/h3,6,9-12H,4,7-8H2,1-2H3/b6-3-
InChIKeyKQJZTJXHAVJXTC-UTCJRWHESA-N
XLogP1.53
TPSA95.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]-5-oxopyrazolidin-1-yl]acetonitrile?
The IUPAC name of 2-[2-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]-5-oxopyrazolidin-1-yl]acetonitrile (CID 158679101) is 2-[2-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]-5-oxopyrazolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]-5-oxopyrazolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[2-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]-5-oxopyrazolidin-1-yl]acetonitrile is Cc1cc(C)cc(-c2ncn(/C=C\C(=O)N3CCC(=O)N3CC#N)n2)c1.
What is the InChIKey of 2-[2-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]-5-oxopyrazolidin-1-yl]acetonitrile?
The InChIKey is KQJZTJXHAVJXTC-UTCJRWHESA-N. The full InChI is InChI=1S/C18H18N6O2/c1-13-9-14(2)11-15(10-13)18-20-12-22(21-18)6-3-16(25)23-7-4-17(26)24(23)8-5-19/h3,6,9-12H,4,7-8H2,1-2H3/b6-3-.
What are the key properties of 2-[2-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]-5-oxopyrazolidin-1-yl]acetonitrile?
2-[2-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]-5-oxopyrazolidin-1-yl]acetonitrile has a molecular weight of 350.38 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]-5-oxopyrazolidin-1-yl]acetonitrile is sourced from PubChem (CID 158679101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).