N'-acetyl-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidine-2-carbohydrazide

C15H17ClN4O2 — CID 59511948

IUPACN'-acetyl-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidine-2-carbohydrazide
SMILESCC(=O)NNC(=O)C1CCCN1c1ccc(C#N)c(Cl)c1C
InChIInChI=1S/C15H17ClN4O2/c1-9-12(6-5-11(8-17)14(9)16)20-7-3-4-13(20)15(22)19-18-10(2)21/h5-6,13H,3-4,7H2,1-2H3,(H,18,21)(H,19,22)
InChIKeySWKHBSBEMZNAQD-UHFFFAOYSA-N
MW320.78 g/mol
LogP1.66
Rot. Bonds2

About N'-acetyl-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidine-2-carbohydrazide

N'-acetyl-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidine-2-carbohydrazide (PubChem CID 59511948) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is N'-acetyl-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidine-2-carbohydrazide.

Molecular Properties

Compound NameN'-acetyl-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidine-2-carbohydrazide
PubChem CID59511948
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC NameN'-acetyl-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidine-2-carbohydrazide
SMILESCC(=O)NNC(=O)C1CCCN1c1ccc(C#N)c(Cl)c1C
InChIInChI=1S/C15H17ClN4O2/c1-9-12(6-5-11(8-17)14(9)16)20-7-3-4-13(20)15(22)19-18-10(2)21/h5-6,13H,3-4,7H2,1-2H3,(H,18,21)(H,19,22)
InChIKeySWKHBSBEMZNAQD-UHFFFAOYSA-N
XLogP1.66
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-methyl-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
CID 91288534
2-chloro-3-methyl-4-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
CID 89483293
2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
CID 59370500
1-(5-chloro-2-cyanophenyl)-N-methylpiperidine-2-carboxamide
CID 63094081
2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile
CID 11990163
1-(3-chloro-4-cyano-2-pyridinyl)-N-methylpyrrolidine-2-carboxamide
CID 107057278
2-chloro-3-methyl-4-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]benzonitrile
CID 141255090
(Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile
CID 143332847
2-chloro-4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-3-methylbenzonitrile
CID 59273048
1-(4-amino-2-cyanophenyl)-N-methylpiperidine-2-carboxamide
CID 54985330
4-[(8aR)-3,8-dioxo-5,6,7,8a-tetrahydro-1H-imidazo[1,5-a]pyridin-2-yl]-2-chloro-3-methylbenzonitrile
CID 59754253
2-chloro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile
CID 11630492

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidine-2-carbohydrazide?
The IUPAC name of N'-acetyl-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidine-2-carbohydrazide (CID 59511948) is N'-acetyl-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidine-2-carbohydrazide.
What is the SMILES notation for N'-acetyl-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidine-2-carbohydrazide?
The canonical SMILES for N'-acetyl-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidine-2-carbohydrazide is CC(=O)NNC(=O)C1CCCN1c1ccc(C#N)c(Cl)c1C.
What is the InChIKey of N'-acetyl-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidine-2-carbohydrazide?
The InChIKey is SWKHBSBEMZNAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2/c1-9-12(6-5-11(8-17)14(9)16)20-7-3-4-13(20)15(22)19-18-10(2)21/h5-6,13H,3-4,7H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of N'-acetyl-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidine-2-carbohydrazide?
N'-acetyl-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidine-2-carbohydrazide has a molecular weight of 320.78 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidine-2-carbohydrazide is sourced from PubChem (CID 59511948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).