N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide

C21H23N5O4 — CID 5254174

IUPACN-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCCN(C)C)n(-c3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C21H23N5O4/c1-24(2)12-11-22-21(27)20-14-19(15-5-4-6-18(13-15)30-3)23-25(20)16-7-9-17(10-8-16)26(28)29/h4-10,13-14H,11-12H2,1-3H3,(H,22,27)
InChIKeySSXZMYJTLJRHBO-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.75
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide

N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 5254174) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
PubChem CID5254174
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC NameN-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCCN(C)C)n(-c3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C21H23N5O4/c1-24(2)12-11-22-21(27)20-14-19(15-5-4-6-18(13-15)30-3)23-25(20)16-7-9-17(10-8-16)26(28)29/h4-10,13-14H,11-12H2,1-3H3,(H,22,27)
InChIKeySSXZMYJTLJRHBO-UHFFFAOYSA-N
XLogP2.75
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
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-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 3589101
N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 42758729
N-(2-methoxyethyl)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 3359659
3-(3-methoxyphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3565114
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-N-(3-methoxypropyl)pyrazole-5-carboxamide
CID 4553947
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 42755338
3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide
CID 7397387
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 4318114
ethyl 4-[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate
CID 4642190
[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3931977
3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 42755464
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 4518419

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide (CID 5254174) is N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide is COc1cccc(-c2cc(C(=O)NCCN(C)C)n(-c3ccc([N+](=O)[O-])cc3)n2)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is SSXZMYJTLJRHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-24(2)12-11-22-21(27)20-14-19(15-5-4-6-18(13-15)30-3)23-25(20)16-7-9-17(10-8-16)26(28)29/h4-10,13-14H,11-12H2,1-3H3,(H,22,27).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide?
N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 5254174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).