(3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone

C17H21N5O4 — CID 19514836

IUPAC(3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1n[nH]c(C(=O)N2CCN(Cc3ccccc3C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O4/c1-12-5-3-4-6-13(12)11-20-7-9-21(10-8-20)17(23)14-15(22(24)25)16(26-2)19-18-14/h3-6H,7-11H2,1-2H3,(H,18,19)
InChIKeyJAQDSIAGCJOKCO-UHFFFAOYSA-N
MW359.39 g/mol
LogP1.59
Rot. Bonds5

About (3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone

(3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19514836) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is (3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID19514836
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name(3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1n[nH]c(C(=O)N2CCN(Cc3ccccc3C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O4/c1-12-5-3-4-6-13(12)11-20-7-9-21(10-8-20)17(23)14-15(22(24)25)16(26-2)19-18-14/h3-6H,7-11H2,1-2H3,(H,18,19)
InChIKeyJAQDSIAGCJOKCO-UHFFFAOYSA-N
XLogP1.59
TPSA104.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
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

(3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19514841
(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19479029
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325650
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19515025
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate
CID 8642324
(4,5-dibromo-1H-pyrazol-3-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19514929
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116501
(2,5-dimethylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642232
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366470
(4-bromo-3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 27841153
4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 146084829

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone (CID 19514836) is (3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone is COc1n[nH]c(C(=O)N2CCN(Cc3ccccc3C)CC2)c1[N+](=O)[O-].
What is the InChIKey of (3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is JAQDSIAGCJOKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-12-5-3-4-6-13(12)11-20-7-9-21(10-8-20)17(23)14-15(22(24)25)16(26-2)19-18-14/h3-6H,7-11H2,1-2H3,(H,18,19).
What are the key properties of (3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
(3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 359.39 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19514836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).