1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile

C13H13N5O2 — CID 63757170

IUPAC1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCc2cccc([N+](=O)[O-])c2)c1C#N
InChIInChI=1S/C13H13N5O2/c1-9-12(7-14)13(17(2)16-9)15-8-10-4-3-5-11(6-10)18(19)20/h3-6,15H,8H2,1-2H3
InChIKeyLFBVZCMKEJDYPW-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.12
Rot. Bonds4

About 1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile

1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile (PubChem CID 63757170) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile
PubChem CID63757170
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCc2cccc([N+](=O)[O-])c2)c1C#N
InChIInChI=1S/C13H13N5O2/c1-9-12(7-14)13(17(2)16-9)15-8-10-4-3-5-11(6-10)18(19)20/h3-6,15H,8H2,1-2H3
InChIKeyLFBVZCMKEJDYPW-UHFFFAOYSA-N
XLogP2.12
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
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

3-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid
CID 63757309
1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile
CID 63753195
5-amino-1-methyl-3-[(3-nitrophenyl)methyl]pyrazole-4-carbonitrile
CID 66991535
4-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid
CID 63756783
1,3-dimethyl-5-[2-(3-methylphenyl)ethylamino]pyrazole-4-carbonitrile
CID 63756642
1,3-dimethyl-5-[(6-methyl-3-pyridinyl)methylamino]pyrazole-4-carbonitrile
CID 63758719
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
5-(furan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63756975
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
5-(ethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63757322
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133472023
3-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43717912

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile (CID 63757170) is 1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile is Cc1nn(C)c(NCc2cccc([N+](=O)[O-])c2)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile?
The InChIKey is LFBVZCMKEJDYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-9-12(7-14)13(17(2)16-9)15-8-10-4-3-5-11(6-10)18(19)20/h3-6,15H,8H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile?
1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile has a molecular weight of 271.28 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile is sourced from PubChem (CID 63757170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).