4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzonitrile

C19H22ClN5O2 — CID 133361920

IUPAC4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzonitrile
SMILESCc1nn(CC(C)C)c(Cl)c1C1CCCN1c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22ClN5O2/c1-12(2)11-24-19(20)18(13(3)22-24)16-5-4-8-23(16)15-7-6-14(10-21)9-17(15)25(26)27/h6-7,9,12,16H,4-5,8,11H2,1-3H3
InChIKeyDSQYSTVVYFOHDR-UHFFFAOYSA-N
MW387.87 g/mol
LogP4.62
Rot. Bonds5

About 4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzonitrile

4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzonitrile (PubChem CID 133361920) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzonitrile
PubChem CID133361920
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC Name4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzonitrile
SMILESCc1nn(CC(C)C)c(Cl)c1C1CCCN1c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22ClN5O2/c1-12(2)11-24-19(20)18(13(3)22-24)16-5-4-8-23(16)15-7-6-14(10-21)9-17(15)25(26)27/h6-7,9,12,16H,4-5,8,11H2,1-3H3
InChIKeyDSQYSTVVYFOHDR-UHFFFAOYSA-N
XLogP4.62
TPSA87.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 133361893
3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
CID 125136128
3-nitro-4-(2-pyridin-3-ylpyrrolidin-1-yl)benzonitrile
CID 18100802
3-bromo-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-2-methylpyridine
CID 167978780
4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 51874624
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
tert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate
CID 133397149
2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid
CID 61009301
6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133361895
tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate
CID 133397105
4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-5-ethyl-7H-pyrrolo[2,3-d]pyrimidine
CID 167921473
4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 29107232

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzonitrile?
The IUPAC name of 4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzonitrile (CID 133361920) is 4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzonitrile is Cc1nn(CC(C)C)c(Cl)c1C1CCCN1c1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzonitrile?
The InChIKey is DSQYSTVVYFOHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-12(2)11-24-19(20)18(13(3)22-24)16-5-4-8-23(16)15-7-6-14(10-21)9-17(15)25(26)27/h6-7,9,12,16H,4-5,8,11H2,1-3H3.
What are the key properties of 4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzonitrile?
4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzonitrile has a molecular weight of 387.87 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzonitrile is sourced from PubChem (CID 133361920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).