N-[3-(2-methylidenebutanoylamino)-2-nitropropyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide

C15H20N8O4 — CID 169026874

IUPACN-[3-(2-methylidenebutanoylamino)-2-nitropropyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide
SMILESC=C(CC)C(=O)NCC(CNC(=O)c1nnn(-c2cccn2C)n1)[N+](=O)[O-]
InChIInChI=1S/C15H20N8O4/c1-4-10(2)14(24)16-8-11(23(26)27)9-17-15(25)13-18-20-22(19-13)12-6-5-7-21(12)3/h5-7,11H,2,4,8-9H2,1,3H3,(H,16,24)(H,17,25)
InChIKeyNPSIZXNVZANZRZ-UHFFFAOYSA-N
MW376.38 g/mol
LogP-0.54
Rot. Bonds9

About N-[3-(2-methylidenebutanoylamino)-2-nitropropyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide

N-[3-(2-methylidenebutanoylamino)-2-nitropropyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide (PubChem CID 169026874) has the molecular formula C15H20N8O4 and a molecular weight of 376.38 g/mol. Its IUPAC name is N-[3-(2-methylidenebutanoylamino)-2-nitropropyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methylidenebutanoylamino)-2-nitropropyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide
PubChem CID169026874
Molecular FormulaC15H20N8O4
Molecular Weight376.38 g/mol
Exact Mass376.16
IUPAC NameN-[3-(2-methylidenebutanoylamino)-2-nitropropyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide
SMILESC=C(CC)C(=O)NCC(CNC(=O)c1nnn(-c2cccn2C)n1)[N+](=O)[O-]
InChIInChI=1S/C15H20N8O4/c1-4-10(2)14(24)16-8-11(23(26)27)9-17-15(25)13-18-20-22(19-13)12-6-5-7-21(12)3/h5-7,11H,2,4,8-9H2,1,3H3,(H,16,24)(H,17,25)
InChIKeyNPSIZXNVZANZRZ-UHFFFAOYSA-N
XLogP-0.54
TPSA149.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide
CID 175827260
ethyl 2-(1-methylpyrrol-2-yl)tetrazole-5-carboxylate
CID 156769939
2-phenyl-N-propyltetrazole-5-carboxamide
CID 71791264
3-[(1-methylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid
CID 62883509
(2S)-2-hydroxy-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 107833498
N-(2-ethylbutyl)-1-methylimidazole-2-carboxamide
CID 115646653
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide
CID 90496233
2-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]tetrazole-5-carboxamide
CID 71791497
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2665575
N-[(4-chlorophenyl)methyl]-N'-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 90496402
2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 115931067
4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 61052024

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylidenebutanoylamino)-2-nitropropyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide?
The IUPAC name of N-[3-(2-methylidenebutanoylamino)-2-nitropropyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide (CID 169026874) is N-[3-(2-methylidenebutanoylamino)-2-nitropropyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide.
What is the SMILES notation for N-[3-(2-methylidenebutanoylamino)-2-nitropropyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide?
The canonical SMILES for N-[3-(2-methylidenebutanoylamino)-2-nitropropyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide is C=C(CC)C(=O)NCC(CNC(=O)c1nnn(-c2cccn2C)n1)[N+](=O)[O-].
What is the InChIKey of N-[3-(2-methylidenebutanoylamino)-2-nitropropyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide?
The InChIKey is NPSIZXNVZANZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N8O4/c1-4-10(2)14(24)16-8-11(23(26)27)9-17-15(25)13-18-20-22(19-13)12-6-5-7-21(12)3/h5-7,11H,2,4,8-9H2,1,3H3,(H,16,24)(H,17,25).
What are the key properties of N-[3-(2-methylidenebutanoylamino)-2-nitropropyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide?
N-[3-(2-methylidenebutanoylamino)-2-nitropropyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide has a molecular weight of 376.38 g/mol, XLogP of -0.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylidenebutanoylamino)-2-nitropropyl]-2-(1-methylpyrrol-2-yl)tetrazole-5-carboxamide is sourced from PubChem (CID 169026874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).