N-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide

C17H13N5O6 — CID 19479609

IUPACN-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCc1ccccc1Oc1cc(NC(=O)c2[nH]ncc2[N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N5O6/c1-10-4-2-3-5-15(10)28-13-7-11(6-12(8-13)21(24)25)19-17(23)16-14(22(26)27)9-18-20-16/h2-9H,1H3,(H,18,20)(H,19,23)
InChIKeyQHJPWIXPHJRKNR-UHFFFAOYSA-N
MW383.32 g/mol
LogP3.58
Rot. Bonds6

About N-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide

N-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19479609) has the molecular formula C17H13N5O6 and a molecular weight of 383.32 g/mol. Its IUPAC name is N-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19479609
Molecular FormulaC17H13N5O6
Molecular Weight383.32 g/mol
Exact Mass383.09
IUPAC NameN-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCc1ccccc1Oc1cc(NC(=O)c2[nH]ncc2[N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N5O6/c1-10-4-2-3-5-15(10)28-13-7-11(6-12(8-13)21(24)25)19-17(23)16-14(22(26)27)9-18-20-16/h2-9H,1H3,(H,18,20)(H,19,23)
InChIKeyQHJPWIXPHJRKNR-UHFFFAOYSA-N
XLogP3.58
TPSA153.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.58
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

3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19509442
2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19481322
1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid
CID 19498633
N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479569
4-iodo-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19479891
N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569914
N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19528845
N-[3-(2-methylphenoxy)-5-nitrophenyl]formamide
CID 168652947
3-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19541820
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide
CID 19516294
4-bromo-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481033
4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481619

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide (CID 19479609) is N-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide is Cc1ccccc1Oc1cc(NC(=O)c2[nH]ncc2[N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is QHJPWIXPHJRKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O6/c1-10-4-2-3-5-15(10)28-13-7-11(6-12(8-13)21(24)25)19-17(23)16-14(22(26)27)9-18-20-16/h2-9H,1H3,(H,18,20)(H,19,23).
What are the key properties of N-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide?
N-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 383.32 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19479609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).