bis[4-(4-carbamoyl-3-nitropyrazol-1-yl)butyl] carbonate

C17H22N8O9 — CID 57294857

IUPACbis[4-(4-carbamoyl-3-nitropyrazol-1-yl)butyl] carbonate
SMILESNC(=O)c1cn(CCCCOC(=O)OCCCCn2cc(C(N)=O)c([N+](=O)[O-])n2)nc1[N+](=O)[O-]
InChIInChI=1S/C17H22N8O9/c18-13(26)11-9-22(20-15(11)24(29)30)5-1-3-7-33-17(28)34-8-4-2-6-23-10-12(14(19)27)16(21-23)25(31)32/h9-10H,1-8H2,(H2,18,26)(H2,19,27)
InChIKeyPYRBYRLPSTTYKY-UHFFFAOYSA-N
MW482.41 g/mol
LogP0.51
Rot. Bonds14

About bis[4-(4-carbamoyl-3-nitropyrazol-1-yl)butyl] carbonate

bis[4-(4-carbamoyl-3-nitropyrazol-1-yl)butyl] carbonate (PubChem CID 57294857) has the molecular formula C17H22N8O9 and a molecular weight of 482.41 g/mol. Its IUPAC name is bis[4-(4-carbamoyl-3-nitropyrazol-1-yl)butyl] carbonate.

Molecular Properties

Compound Namebis[4-(4-carbamoyl-3-nitropyrazol-1-yl)butyl] carbonate
PubChem CID57294857
Molecular FormulaC17H22N8O9
Molecular Weight482.41 g/mol
Exact Mass482.15
IUPAC Namebis[4-(4-carbamoyl-3-nitropyrazol-1-yl)butyl] carbonate
SMILESNC(=O)c1cn(CCCCOC(=O)OCCCCn2cc(C(N)=O)c([N+](=O)[O-])n2)nc1[N+](=O)[O-]
InChIInChI=1S/C17H22N8O9/c18-13(26)11-9-22(20-15(11)24(29)30)5-1-3-7-33-17(28)34-8-4-2-6-23-10-12(14(19)27)16(21-23)25(31)32/h9-10H,1-8H2,(H2,18,26)(H2,19,27)
InChIKeyPYRBYRLPSTTYKY-UHFFFAOYSA-N
XLogP0.51
TPSA243.63 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.41
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-(2-methylsulfanylethyl)-3-nitropyrazole-4-carboxamide
CID 23329540
1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxamide
CID 119053440
1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide
CID 23329547
ethyl 3-nitro-1-propylpyrazole-4-carboxylate
CID 163198512
1-hexan-3-yl-3-nitropyrazole-4-carboxamide
CID 54457438
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate
CID 56806543
3-(4-chloro-3-nitropyrazol-1-yl)propan-1-amine
CID 19618117
1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-nitropyrazole-3-carboxamide
CID 138695018
methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate
CID 132586331
1-[(3,4-dinitropyrazol-1-yl)methoxymethyl]-3,4-dinitropyrazole
CID 122380420
9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol
CID 105344608

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-carbamoyl-3-nitropyrazol-1-yl)butyl] carbonate?
The IUPAC name of bis[4-(4-carbamoyl-3-nitropyrazol-1-yl)butyl] carbonate (CID 57294857) is bis[4-(4-carbamoyl-3-nitropyrazol-1-yl)butyl] carbonate.
What is the SMILES notation for bis[4-(4-carbamoyl-3-nitropyrazol-1-yl)butyl] carbonate?
The canonical SMILES for bis[4-(4-carbamoyl-3-nitropyrazol-1-yl)butyl] carbonate is NC(=O)c1cn(CCCCOC(=O)OCCCCn2cc(C(N)=O)c([N+](=O)[O-])n2)nc1[N+](=O)[O-].
What is the InChIKey of bis[4-(4-carbamoyl-3-nitropyrazol-1-yl)butyl] carbonate?
The InChIKey is PYRBYRLPSTTYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O9/c18-13(26)11-9-22(20-15(11)24(29)30)5-1-3-7-33-17(28)34-8-4-2-6-23-10-12(14(19)27)16(21-23)25(31)32/h9-10H,1-8H2,(H2,18,26)(H2,19,27).
What are the key properties of bis[4-(4-carbamoyl-3-nitropyrazol-1-yl)butyl] carbonate?
bis[4-(4-carbamoyl-3-nitropyrazol-1-yl)butyl] carbonate has a molecular weight of 482.41 g/mol, XLogP of 0.51, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-carbamoyl-3-nitropyrazol-1-yl)butyl] carbonate is sourced from PubChem (CID 57294857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).