1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide

C18H23N5O5 — CID 19402551

IUPAC1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(C(=O)NCC(C)C)n1
InChIInChI=1S/C18H23N5O5/c1-5-22-10-13(16(21-22)18(25)19-9-11(2)3)20-17(24)12-6-7-15(28-4)14(8-12)23(26)27/h6-8,10-11H,5,9H2,1-4H3,(H,19,25)(H,20,24)
InChIKeyAFGSDVQLWZCUTD-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.46
Rot. Bonds8

About 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide

1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 19402551) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
PubChem CID19402551
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(C(=O)NCC(C)C)n1
InChIInChI=1S/C18H23N5O5/c1-5-22-10-13(16(21-22)18(25)19-9-11(2)3)20-17(24)12-6-7-15(28-4)14(8-12)23(26)27/h6-8,10-11H,5,9H2,1-4H3,(H,19,25)(H,20,24)
InChIKeyAFGSDVQLWZCUTD-UHFFFAOYSA-N
XLogP2.46
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate
CID 19404379
4-[(4-chloro-3-nitrobenzoyl)amino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19410898
1-ethyl-4-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19511123
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19402628
1-ethyl-4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19522625
1-ethyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398503
1-ethyl-4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19402613
N-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide
CID 66107117
4-[(3,4-dimethoxybenzoyl)amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19400329
1-ethyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19553609
4-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19402528

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide (CID 19402551) is 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide is CCn1cc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(C(=O)NCC(C)C)n1.
What is the InChIKey of 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide?
The InChIKey is AFGSDVQLWZCUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5/c1-5-22-10-13(16(21-22)18(25)19-9-11(2)3)20-17(24)12-6-7-15(28-4)14(8-12)23(26)27/h6-8,10-11H,5,9H2,1-4H3,(H,19,25)(H,20,24).
What are the key properties of 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide?
1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 389.41 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19402551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).