4-[[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]amino]-3-nitrobenzonitrile

C15H8Cl2N6O2 — CID 133377236

IUPAC4-[[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]amino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(Nc2cnn(-c3ncc(Cl)cc3Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H8Cl2N6O2/c16-10-4-12(17)15(19-6-10)22-8-11(7-20-22)21-13-2-1-9(5-18)3-14(13)23(24)25/h1-4,6-8,21H
InChIKeyVHMZABCLEJAYKG-UHFFFAOYSA-N
MW375.18 g/mol
LogP4.10
Rot. Bonds4

About 4-[[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]amino]-3-nitrobenzonitrile

4-[[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]amino]-3-nitrobenzonitrile (PubChem CID 133377236) has the molecular formula C15H8Cl2N6O2 and a molecular weight of 375.18 g/mol. Its IUPAC name is 4-[[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]amino]-3-nitrobenzonitrile
PubChem CID133377236
Molecular FormulaC15H8Cl2N6O2
Molecular Weight375.18 g/mol
Exact Mass374.01
IUPAC Name4-[[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]amino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(Nc2cnn(-c3ncc(Cl)cc3Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H8Cl2N6O2/c16-10-4-12(17)15(19-6-10)22-8-11(7-20-22)21-13-2-1-9(5-18)3-14(13)23(24)25/h1-4,6-8,21H
InChIKeyVHMZABCLEJAYKG-UHFFFAOYSA-N
XLogP4.10
TPSA109.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-nitro-4-(pyridin-3-ylamino)benzonitrile
CID 58408467
4-(3,5-dimethylanilino)-3-nitrobenzonitrile
CID 47115334
N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 62902136
4-(4-methoxyanilino)-3-nitrobenzonitrile
CID 2988965
N-[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]-4-methylpyrimidin-2-amine
CID 133377216
3-chloro-4-(4-methyl-3-nitroanilino)benzonitrile
CID 63089030
3-chloro-4-(3-iodo-4-nitroanilino)benzonitrile
CID 107809568
4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-3-nitrobenzonitrile
CID 134017959
4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile
CID 54910621
4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 79428041
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]amino]-3-nitrobenzonitrile (CID 133377236) is 4-[[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]amino]-3-nitrobenzonitrile is N#Cc1ccc(Nc2cnn(-c3ncc(Cl)cc3Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]amino]-3-nitrobenzonitrile?
The InChIKey is VHMZABCLEJAYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2N6O2/c16-10-4-12(17)15(19-6-10)22-8-11(7-20-22)21-13-2-1-9(5-18)3-14(13)23(24)25/h1-4,6-8,21H.
What are the key properties of 4-[[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]amino]-3-nitrobenzonitrile?
4-[[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]amino]-3-nitrobenzonitrile has a molecular weight of 375.18 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]amino]-3-nitrobenzonitrile is sourced from PubChem (CID 133377236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).