3-(3-methoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C18H15N5O4 — CID 1185193

IUPAC3-(3-methoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NN=Cc3ccc([N+](=O)[O-])cc3)[nH]n2)c1
InChIInChI=1S/C18H15N5O4/c1-27-15-4-2-3-13(9-15)16-10-17(21-20-16)18(24)22-19-11-12-5-7-14(8-6-12)23(25)26/h2-11H,1H3,(H,20,21)(H,22,24)
InChIKeyYKFYYAMSUKKXBG-UHFFFAOYSA-N
MW365.35 g/mol
LogP2.76
Rot. Bonds6

About 3-(3-methoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(3-methoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 1185193) has the molecular formula C18H15N5O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID1185193
Molecular FormulaC18H15N5O4
Molecular Weight365.35 g/mol
Exact Mass365.11
IUPAC Name3-(3-methoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NN=Cc3ccc([N+](=O)[O-])cc3)[nH]n2)c1
InChIInChI=1S/C18H15N5O4/c1-27-15-4-2-3-13(9-15)16-10-17(21-20-16)18(24)22-19-11-12-5-7-14(8-6-12)23(25)26/h2-11H,1H3,(H,20,21)(H,22,24)
InChIKeyYKFYYAMSUKKXBG-UHFFFAOYSA-N
XLogP2.76
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(3-methoxyphenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6862425
3-(2,5-dimethoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4270950
3-(3,4-dimethylphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3305261
N-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 6862320
3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5342962
3-(4-methoxyphenyl)-N-[(E)-(4-phenylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6890817
N-[(4-methoxyphenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 3684671
N-[(3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 931984
N-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6889041
N-[(E)-(3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 6863255
3-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2041763
3-(4-ethylphenyl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5393009

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3-methoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 1185193) is 3-(3-methoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3-methoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3-methoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is COc1cccc(-c2cc(C(=O)NN=Cc3ccc([N+](=O)[O-])cc3)[nH]n2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is YKFYYAMSUKKXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4/c1-27-15-4-2-3-13(9-15)16-10-17(21-20-16)18(24)22-19-11-12-5-7-14(8-6-12)23(25)26/h2-11H,1H3,(H,20,21)(H,22,24).
What are the key properties of 3-(3-methoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(3-methoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 365.35 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 1185193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).