(Z)-3-amino-3-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]prop-2-enenitrile

C14H13N5O2 — CID 100989258

IUPAC(Z)-3-amino-3-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]prop-2-enenitrile
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1/C(N)=C/C#N
InChIInChI=1S/C14H13N5O2/c1-9-14(13(16)7-8-15)10(2)18(17-9)11-3-5-12(6-4-11)19(20)21/h3-7H,16H2,1-2H3/b13-7-
InChIKeyIDEZSANQEPFXCQ-QPEQYQDCSA-N
MW283.29 g/mol
LogP2.22
Rot. Bonds3

About (Z)-3-amino-3-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]prop-2-enenitrile

(Z)-3-amino-3-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]prop-2-enenitrile (PubChem CID 100989258) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is (Z)-3-amino-3-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-3-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]prop-2-enenitrile
PubChem CID100989258
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name(Z)-3-amino-3-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]prop-2-enenitrile
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1/C(N)=C/C#N
InChIInChI=1S/C14H13N5O2/c1-9-14(13(16)7-8-15)10(2)18(17-9)11-3-5-12(6-4-11)19(20)21/h3-7H,16H2,1-2H3/b13-7-
InChIKeyIDEZSANQEPFXCQ-QPEQYQDCSA-N
XLogP2.22
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
CID 10734536
1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 26446314
(Z)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 9027753
5-methyl-1-(4-nitrophenyl)pyrazol-3-amine
CID 50999869
1-[3-(furan-2-yl)-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanone
CID 167530496
N-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477769
1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 100975884
4-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]diazenyl]phenol
CID 156630994
3,5-dimethyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 9033714
5-methyl-N-(4-nitrophenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 19473299
3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid
CID 15448847
4-(3,4-dichlorophenyl)-3,5-dimethyl-1-(4-nitrophenyl)pyrazole
CID 50884208

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-3-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-amino-3-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]prop-2-enenitrile (CID 100989258) is (Z)-3-amino-3-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-3-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-amino-3-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]prop-2-enenitrile is Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1/C(N)=C/C#N.
What is the InChIKey of (Z)-3-amino-3-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]prop-2-enenitrile?
The InChIKey is IDEZSANQEPFXCQ-QPEQYQDCSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-9-14(13(16)7-8-15)10(2)18(17-9)11-3-5-12(6-4-11)19(20)21/h3-7H,16H2,1-2H3/b13-7-.
What are the key properties of (Z)-3-amino-3-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]prop-2-enenitrile?
(Z)-3-amino-3-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]prop-2-enenitrile has a molecular weight of 283.29 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-3-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 100989258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).