(Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide

C17H22N4O — CID 52537314

IUPAC(Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)N[C@@H](C)CC#N)c1C
InChIInChI=1S/C17H22N4O/c1-5-8-21-13(3)9-15(14(21)4)10-16(11-19)17(22)20-12(2)6-7-18/h9-10,12H,5-6,8H2,1-4H3,(H,20,22)/b16-10-/t12-/m0/s1
InChIKeyQGYWUZSYKOLKAG-KPENOIPVSA-N
MW298.39 g/mol
LogP2.84
Rot. Bonds6

About (Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide

(Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide (PubChem CID 52537314) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
PubChem CID52537314
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)N[C@@H](C)CC#N)c1C
InChIInChI=1S/C17H22N4O/c1-5-8-21-13(3)9-15(14(21)4)10-16(11-19)17(22)20-12(2)6-7-18/h9-10,12H,5-6,8H2,1-4H3,(H,20,22)/b16-10-/t12-/m0/s1
InChIKeyQGYWUZSYKOLKAG-KPENOIPVSA-N
XLogP2.84
TPSA81.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.84
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

2-cyano-N-(1-cyclopropylethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 102603928
2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide
CID 111448054
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
CID 29402051
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide
CID 16549344
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 16545592
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7916786
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212956
2-cyano-N-(cyanomethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-ethylprop-2-enamide
CID 103598942
(Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 124928722
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 55319753
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7900413
(E)-2-cyano-N-(2,5-difluorophenyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 26360466

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide (CID 52537314) is (Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide is CCCn1c(C)cc(/C=C(/C#N)C(=O)N[C@@H](C)CC#N)c1C.
What is the InChIKey of (Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
The InChIKey is QGYWUZSYKOLKAG-KPENOIPVSA-N. The full InChI is InChI=1S/C17H22N4O/c1-5-8-21-13(3)9-15(14(21)4)10-16(11-19)17(22)20-12(2)6-7-18/h9-10,12H,5-6,8H2,1-4H3,(H,20,22)/b16-10-/t12-/m0/s1.
What are the key properties of (Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
(Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide has a molecular weight of 298.39 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 52537314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).