(Z)-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide

C22H18N4O3 — CID 126237677

IUPAC(Z)-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C\c1cccn1-c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C22H18N4O3/c1-16(17-7-3-2-4-8-17)24-22(27)18(15-23)13-19-11-6-12-25(19)20-9-5-10-21(14-20)26(28)29/h2-14,16H,1H3,(H,24,27)/b18-13-/t16-/m0/s1
InChIKeyKSMWCQNYGLZGQD-CQUHBBLWSA-N
MW386.41 g/mol
LogP4.17
Rot. Bonds6

About (Z)-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126237677) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID126237677
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name(Z)-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C\c1cccn1-c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C22H18N4O3/c1-16(17-7-3-2-4-8-17)24-22(27)18(15-23)13-19-11-6-12-25(19)20-9-5-10-21(14-20)26(28)29/h2-14,16H,1H3,(H,24,27)/b18-13-/t16-/m0/s1
InChIKeyKSMWCQNYGLZGQD-CQUHBBLWSA-N
XLogP4.17
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 3527060
2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333197
(Z)-2-cyano-3-(2-methoxy-5-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126236087
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 21382742
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6109309
(E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 21375350
(Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide
CID 108839972
2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 171333189
3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 124549381
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 171333178
(Z)-2-cyano-3-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126236686
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126237677) is (Z)-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide is C[C@H](NC(=O)/C(C#N)=C\c1cccn1-c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is KSMWCQNYGLZGQD-CQUHBBLWSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-16(17-7-3-2-4-8-17)24-22(27)18(15-23)13-19-11-6-12-25(19)20-9-5-10-21(14-20)26(28)29/h2-14,16H,1H3,(H,24,27)/b18-13-/t16-/m0/s1.
What are the key properties of (Z)-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide?
(Z)-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 386.41 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126237677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).