(E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile

C22H16N4O — CID 18267675

IUPAC(E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cnn(Cc2ccccc2)c1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H16N4O/c23-11-18(22(27)20-13-24-21-9-5-4-8-19(20)21)10-17-12-25-26(15-17)14-16-6-2-1-3-7-16/h1-10,12-13,15,24H,14H2/b18-10+
InChIKeyIBWJYERZXNMCMO-VCHYOVAHSA-N
MW352.40 g/mol
LogP4.20
Rot. Bonds5

About (E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile

(E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile (PubChem CID 18267675) has the molecular formula C22H16N4O and a molecular weight of 352.40 g/mol. Its IUPAC name is (E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile
PubChem CID18267675
Molecular FormulaC22H16N4O
Molecular Weight352.40 g/mol
Exact Mass352.13
IUPAC Name(E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cnn(Cc2ccccc2)c1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H16N4O/c23-11-18(22(27)20-13-24-21-9-5-4-8-19(20)21)10-17-12-25-26(15-17)14-16-6-2-1-3-7-16/h1-10,12-13,15,24H,14H2/b18-10+
InChIKeyIBWJYERZXNMCMO-VCHYOVAHSA-N
XLogP4.20
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide
CID 18269615
2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 3448697
N-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 72685386
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 9333800
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 51237396
(E)-2-(1H-indole-3-carbonyl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile
CID 35694398
(E)-2-(1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 118715283
(E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 24542355
(E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile
CID 102382486
2-[(1-benzylpyrazol-4-yl)methyl-methylamino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 16568385
(1-benzyltriazol-4-yl)methyl 2-(1H-indol-3-yl)-2-oxoacetate
CID 102497056
3-[4-[2-cyano-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 91944227

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile (CID 18267675) is (E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile is N#C/C(=C\c1cnn(Cc2ccccc2)c1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of (E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile?
The InChIKey is IBWJYERZXNMCMO-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H16N4O/c23-11-18(22(27)20-13-24-21-9-5-4-8-19(20)21)10-17-12-25-26(15-17)14-16-6-2-1-3-7-16/h1-10,12-13,15,24H,14H2/b18-10+.
What are the key properties of (E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile?
(E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile has a molecular weight of 352.40 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 18267675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).