N-[(3,4-dimethoxyphenyl)methyl]-4-nitro-1H-pyrazole-5-carboxamide

C13H14N4O5 — CID 19579644

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2[nH]ncc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C13H14N4O5/c1-21-10-4-3-8(5-11(10)22-2)6-14-13(18)12-9(17(19)20)7-15-16-12/h3-5,7H,6H2,1-2H3,(H,14,18)(H,15,16)
InChIKeyUDPUFQVRVQKPPE-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.27
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methyl]-4-nitro-1H-pyrazole-5-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19579644) has the molecular formula C13H14N4O5 and a molecular weight of 306.28 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19579644
Molecular FormulaC13H14N4O5
Molecular Weight306.28 g/mol
Exact Mass306.10
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2[nH]ncc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C13H14N4O5/c1-21-10-4-3-8(5-11(10)22-2)6-14-13(18)12-9(17(19)20)7-15-16-12/h3-5,7H,6H2,1-2H3,(H,14,18)(H,15,16)
InChIKeyUDPUFQVRVQKPPE-UHFFFAOYSA-N
XLogP1.27
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide
CID 17070151
N-[(3,4-dimethoxyphenyl)methyl]-5-thiophen-2-yl-1H-pyrazole-4-carboxamide
CID 71824137
methyl 5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27647414
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 62082800
N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55706342
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941293
3-methoxy-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
CID 91652580
N-[(3,4-dimethoxyphenyl)methyl]-5-hydroxypyridine-3-carboxamide
CID 63866016
6-chloro-N-[(3,4-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 62234893
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478338

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-nitro-1H-pyrazole-5-carboxamide (CID 19579644) is N-[(3,4-dimethoxyphenyl)methyl]-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-nitro-1H-pyrazole-5-carboxamide is COc1ccc(CNC(=O)c2[nH]ncc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is UDPUFQVRVQKPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5/c1-21-10-4-3-8(5-11(10)22-2)6-14-13(18)12-9(17(19)20)7-15-16-12/h3-5,7H,6H2,1-2H3,(H,14,18)(H,15,16).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-nitro-1H-pyrazole-5-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 306.28 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19579644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).