(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate;(4-nitrophenyl) carbonochloridate;N-(1H-pyrazol-5-yl)acetamide

C24H21ClN8O10 — CID 161430858

IUPAC(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate;(4-nitrophenyl) carbonochloridate;N-(1H-pyrazol-5-yl)acetamide
SMILESCC(=O)Nc1ccn(C(=O)Oc2ccc([N+](=O)[O-])cc2)n1.CC(=O)Nc1ccn[nH]1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N4O5.C7H4ClNO4.C5H7N3O/c1-8(17)13-11-6-7-15(14-11)12(18)21-10-4-2-9(3-5-10)16(19)20;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-4(9)7-5-2-3-6-8-5/h2-7H,1H3,(H,13,14,17);1-4H;2-3H,1H3,(H2,6,7,8,9)
InChIKeyVXZJGDXROQDMAR-UHFFFAOYSA-N
MW616.93 g/mol
LogP4.50
Rot. Bonds6

About (4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate;(4-nitrophenyl) carbonochloridate;N-(1H-pyrazol-5-yl)acetamide

(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate;(4-nitrophenyl) carbonochloridate;N-(1H-pyrazol-5-yl)acetamide (PubChem CID 161430858) has the molecular formula C24H21ClN8O10 and a molecular weight of 616.93 g/mol. Its IUPAC name is (4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate;(4-nitrophenyl) carbonochloridate;N-(1H-pyrazol-5-yl)acetamide.

Molecular Properties

Compound Name(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate;(4-nitrophenyl) carbonochloridate;N-(1H-pyrazol-5-yl)acetamide
PubChem CID161430858
Molecular FormulaC24H21ClN8O10
Molecular Weight616.93 g/mol
Exact Mass616.11
IUPAC Name(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate;(4-nitrophenyl) carbonochloridate;N-(1H-pyrazol-5-yl)acetamide
SMILESCC(=O)Nc1ccn(C(=O)Oc2ccc([N+](=O)[O-])cc2)n1.CC(=O)Nc1ccn[nH]1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N4O5.C7H4ClNO4.C5H7N3O/c1-8(17)13-11-6-7-15(14-11)12(18)21-10-4-2-9(3-5-10)16(19)20;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-4(9)7-5-2-3-6-8-5/h2-7H,1H3,(H,13,14,17);1-4H;2-3H,1H3,(H2,6,7,8,9)
InChIKeyVXZJGDXROQDMAR-UHFFFAOYSA-N
XLogP4.50
TPSA243.58 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.93
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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

carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
N-[1-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 14615578
3-O-tert-butyl 1-O-(4-nitrophenyl) pyrazole-1,3-dicarboxylate
CID 135384155
N-[1-[4-[[2-(1,3-benzothiazol-2-yloxy)-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1,3-benzothiazole;(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate
CID 157100692
1-methyl-4-nitro-N-(1H-pyrazol-5-yl)pyrrole-2-carboxamide
CID 61393253
methyl (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate;(2,4,5-trichlorophenyl) acetate;(2,4,5-trichlorophenyl) carbonochloridate
CID 162235502
(4-nitrophenyl) 2-ethylimidazole-1-carboxylate
CID 139898833
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
sodium (4-nitrophenyl) carbonate
CID 172808838
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate;(4-nitrophenyl) carbonochloridate;N-(1H-pyrazol-5-yl)acetamide?
The IUPAC name of (4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate;(4-nitrophenyl) carbonochloridate;N-(1H-pyrazol-5-yl)acetamide (CID 161430858) is (4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate;(4-nitrophenyl) carbonochloridate;N-(1H-pyrazol-5-yl)acetamide.
What is the SMILES notation for (4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate;(4-nitrophenyl) carbonochloridate;N-(1H-pyrazol-5-yl)acetamide?
The canonical SMILES for (4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate;(4-nitrophenyl) carbonochloridate;N-(1H-pyrazol-5-yl)acetamide is CC(=O)Nc1ccn(C(=O)Oc2ccc([N+](=O)[O-])cc2)n1.CC(=O)Nc1ccn[nH]1.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate;(4-nitrophenyl) carbonochloridate;N-(1H-pyrazol-5-yl)acetamide?
The InChIKey is VXZJGDXROQDMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O5.C7H4ClNO4.C5H7N3O/c1-8(17)13-11-6-7-15(14-11)12(18)21-10-4-2-9(3-5-10)16(19)20;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-4(9)7-5-2-3-6-8-5/h2-7H,1H3,(H,13,14,17);1-4H;2-3H,1H3,(H2,6,7,8,9).
What are the key properties of (4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate;(4-nitrophenyl) carbonochloridate;N-(1H-pyrazol-5-yl)acetamide?
(4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate;(4-nitrophenyl) carbonochloridate;N-(1H-pyrazol-5-yl)acetamide has a molecular weight of 616.93 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-acetamidopyrazole-1-carboxylate;(4-nitrophenyl) carbonochloridate;N-(1H-pyrazol-5-yl)acetamide is sourced from PubChem (CID 161430858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).