N'-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide

C22H27N5O2 — CID 78779239

IUPACN'-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide
SMILESCCCn1c(C)cc(C=C(C#N)C(=O)NNC(=O)c2cccc(N(C)C)c2)c1C
InChIInChI=1S/C22H27N5O2/c1-6-10-27-15(2)11-18(16(27)3)12-19(14-23)22(29)25-24-21(28)17-8-7-9-20(13-17)26(4)5/h7-9,11-13H,6,10H2,1-5H3,(H,24,28)(H,25,29)
InChIKeyQLACTGXWVNEDQE-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.95
Rot. Bonds6

About N'-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide

N'-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide (PubChem CID 78779239) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N'-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide.

Molecular Properties

Compound NameN'-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide
PubChem CID78779239
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN'-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide
SMILESCCCn1c(C)cc(C=C(C#N)C(=O)NNC(=O)c2cccc(N(C)C)c2)c1C
InChIInChI=1S/C22H27N5O2/c1-6-10-27-15(2)11-18(16(27)3)12-19(14-23)22(29)25-24-21(28)17-8-7-9-20(13-17)26(4)5/h7-9,11-13H,6,10H2,1-5H3,(H,24,28)(H,25,29)
InChIKeyQLACTGXWVNEDQE-UHFFFAOYSA-N
XLogP2.95
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-(N-methylanilino)ethyl]prop-2-enamide
CID 55447215
N-[4-[[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 16551141
(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)methyl]prop-2-enamide
CID 7916786
(E)-2-cyano-N-(2,5-difluorophenyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 26360466
(E)-N-(2-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7926639
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 16551397
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 46797535
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 40691516
(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 55674066
(Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 52537314
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide
CID 16549344

Frequently Asked Questions

What is the IUPAC name of N'-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide?
The IUPAC name of N'-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide (CID 78779239) is N'-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide.
What is the SMILES notation for N'-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide?
The canonical SMILES for N'-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide is CCCn1c(C)cc(C=C(C#N)C(=O)NNC(=O)c2cccc(N(C)C)c2)c1C.
What is the InChIKey of N'-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide?
The InChIKey is QLACTGXWVNEDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-6-10-27-15(2)11-18(16(27)3)12-19(14-23)22(29)25-24-21(28)17-8-7-9-20(13-17)26(4)5/h7-9,11-13H,6,10H2,1-5H3,(H,24,28)(H,25,29).
What are the key properties of N'-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide?
N'-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide has a molecular weight of 393.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide is sourced from PubChem (CID 78779239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).