methyl 2-[[4-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate

C18H18N6O5 — CID 19400609

IUPACmethyl 2-[[4-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(Cc3ccccc3C(=O)OC)c2)n1
InChIInChI=1S/C18H18N6O5/c1-3-22-11-15(24(27)28)16(21-22)17(25)20-13-8-19-23(10-13)9-12-6-4-5-7-14(12)18(26)29-2/h4-8,10-11H,3,9H2,1-2H3,(H,20,25)
InChIKeyPJXWCYFZVIMAHI-UHFFFAOYSA-N
MW398.38 g/mol
LogP2.09
Rot. Bonds7

About methyl 2-[[4-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate

methyl 2-[[4-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19400609) has the molecular formula C18H18N6O5 and a molecular weight of 398.38 g/mol. Its IUPAC name is methyl 2-[[4-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
PubChem CID19400609
Molecular FormulaC18H18N6O5
Molecular Weight398.38 g/mol
Exact Mass398.13
IUPAC Namemethyl 2-[[4-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(Cc3ccccc3C(=O)OC)c2)n1
InChIInChI=1S/C18H18N6O5/c1-3-22-11-15(24(27)28)16(21-22)17(25)20-13-8-19-23(10-13)9-12-6-4-5-7-14(12)18(26)29-2/h4-8,10-11H,3,9H2,1-2H3,(H,20,25)
InChIKeyPJXWCYFZVIMAHI-UHFFFAOYSA-N
XLogP2.09
TPSA134.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide
CID 19400031
methyl 2-[[4-[(2-chlorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402203
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263192
4-bromo-1-ethyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19267344
methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344672
1-ethyl-N-(3-hydroxyphenyl)-4-nitropyrazole-3-carboxamide
CID 19263239
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19262963
methyl 2-[[4-[(5-chloro-2-methoxybenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402411
methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]benzoate
CID 19402365
methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate
CID 19344638
N-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19580041
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263842

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate (CID 19400609) is methyl 2-[[4-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate is CCn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(Cc3ccccc3C(=O)OC)c2)n1.
What is the InChIKey of methyl 2-[[4-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate?
The InChIKey is PJXWCYFZVIMAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O5/c1-3-22-11-15(24(27)28)16(21-22)17(25)20-13-8-19-23(10-13)9-12-6-4-5-7-14(12)18(26)29-2/h4-8,10-11H,3,9H2,1-2H3,(H,20,25).
What are the key properties of methyl 2-[[4-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 398.38 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19400609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).