N-[(E)-1-[2-(4-nitrophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide

C18H21N5O4 — CID 135727919

IUPACN-[(E)-1-[2-(4-nitrophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
SMILESCCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C(C)=N/NC(=O)C1CC1
InChIInChI=1S/C18H21N5O4/c1-3-4-15-16(11(2)19-20-17(24)12-5-6-12)18(25)22(21-15)13-7-9-14(10-8-13)23(26)27/h7-10,12,21H,3-6H2,1-2H3,(H,20,24)/b19-11+
InChIKeyWRXZQTFRJRYBBE-YBFXNURJSA-N
MW371.40 g/mol
LogP2.28
Rot. Bonds7

About N-[(E)-1-[2-(4-nitrophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide

N-[(E)-1-[2-(4-nitrophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide (PubChem CID 135727919) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is N-[(E)-1-[2-(4-nitrophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(E)-1-[2-(4-nitrophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
PubChem CID135727919
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC NameN-[(E)-1-[2-(4-nitrophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
SMILESCCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C(C)=N/NC(=O)C1CC1
InChIInChI=1S/C18H21N5O4/c1-3-4-15-16(11(2)19-20-17(24)12-5-6-12)18(25)22(21-15)13-7-9-14(10-8-13)23(26)27/h7-10,12,21H,3-6H2,1-2H3,(H,20,24)/b19-11+
InChIKeyWRXZQTFRJRYBBE-YBFXNURJSA-N
XLogP2.28
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.28
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

methyl 2-[4-[N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090252
4-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one
CID 135727900
4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one
CID 135727940
4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one
CID 135727883
methyl 2-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090271
4-(N-cyclopropyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 832171
N-[(E)-1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]pyridine-4-carboxamide
CID 135727924
2-bromo-N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 137025129
methyl 2-[4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137025173
2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 135687637
N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide
CID 135727908
N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]pyridine-3-carboxamide
CID 137025164

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[2-(4-nitrophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide?
The IUPAC name of N-[(E)-1-[2-(4-nitrophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide (CID 135727919) is N-[(E)-1-[2-(4-nitrophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide.
What is the SMILES notation for N-[(E)-1-[2-(4-nitrophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide?
The canonical SMILES for N-[(E)-1-[2-(4-nitrophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide is CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C(C)=N/NC(=O)C1CC1.
What is the InChIKey of N-[(E)-1-[2-(4-nitrophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide?
The InChIKey is WRXZQTFRJRYBBE-YBFXNURJSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-3-4-15-16(11(2)19-20-17(24)12-5-6-12)18(25)22(21-15)13-7-9-14(10-8-13)23(26)27/h7-10,12,21H,3-6H2,1-2H3,(H,20,24)/b19-11+.
What are the key properties of N-[(E)-1-[2-(4-nitrophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide?
N-[(E)-1-[2-(4-nitrophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide has a molecular weight of 371.40 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[2-(4-nitrophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide is sourced from PubChem (CID 135727919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).