1-ethyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]-N-(2-methylpropyl)pyrazole-3-carboxamide

C18H27N7O4 — CID 19553609

IUPAC1-ethyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]-N-(2-methylpropyl)pyrazole-3-carboxamide
SMILESCCC(C(=O)Nc1cn(CC)nc1C(=O)NCC(C)C)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C18H27N7O4/c1-6-14(24-12(5)8-15(21-24)25(28)29)17(26)20-13-10-23(7-2)22-16(13)18(27)19-9-11(3)4/h8,10-11,14H,6-7,9H2,1-5H3,(H,19,27)(H,20,26)
InChIKeyKUULAELOFLGKLC-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.29
Rot. Bonds9

About 1-ethyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]-N-(2-methylpropyl)pyrazole-3-carboxamide

1-ethyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]-N-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 19553609) has the molecular formula C18H27N7O4 and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-ethyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]-N-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]-N-(2-methylpropyl)pyrazole-3-carboxamide
PubChem CID19553609
Molecular FormulaC18H27N7O4
Molecular Weight405.46 g/mol
Exact Mass405.21
IUPAC Name1-ethyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]-N-(2-methylpropyl)pyrazole-3-carboxamide
SMILESCCC(C(=O)Nc1cn(CC)nc1C(=O)NCC(C)C)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C18H27N7O4/c1-6-14(24-12(5)8-15(21-24)25(28)29)17(26)20-13-10-23(7-2)22-16(13)18(27)19-9-11(3)4/h8,10-11,14H,6-7,9H2,1-5H3,(H,19,27)(H,20,26)
InChIKeyKUULAELOFLGKLC-UHFFFAOYSA-N
XLogP2.29
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-(1-ethyl-5-methylpyrazol-4-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553584
N-(3-methoxypropyl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553640
(2S)-2-(5-methyl-3-nitropyrazol-1-yl)butanehydrazide
CID 7026070
N-(2-fluoro-5-methylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553458
1-ethyl-4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19522625
1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19402551
N-[2-(diethylamino)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553643
4-(butylcarbamoylamino)-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19448031
1-ethyl-4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19402613
4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19529203
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19395697
N-ethyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538960

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]-N-(2-methylpropyl)pyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]-N-(2-methylpropyl)pyrazole-3-carboxamide (CID 19553609) is 1-ethyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]-N-(2-methylpropyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]-N-(2-methylpropyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]-N-(2-methylpropyl)pyrazole-3-carboxamide is CCC(C(=O)Nc1cn(CC)nc1C(=O)NCC(C)C)n1nc([N+](=O)[O-])cc1C.
What is the InChIKey of 1-ethyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]-N-(2-methylpropyl)pyrazole-3-carboxamide?
The InChIKey is KUULAELOFLGKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O4/c1-6-14(24-12(5)8-15(21-24)25(28)29)17(26)20-13-10-23(7-2)22-16(13)18(27)19-9-11(3)4/h8,10-11,14H,6-7,9H2,1-5H3,(H,19,27)(H,20,26).
What are the key properties of 1-ethyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]-N-(2-methylpropyl)pyrazole-3-carboxamide?
1-ethyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]-N-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]-N-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19553609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).