N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

C20H22N6O3 — CID 47057548

IUPACN-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCCN(CC)c1ccc(CNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)cn1
InChIInChI=1S/C20H22N6O3/c1-3-24(4-2)19-10-5-15(11-21-19)12-22-20(27)16-13-23-25(14-16)17-6-8-18(9-7-17)26(28)29/h5-11,13-14H,3-4,12H2,1-2H3,(H,22,27)
InChIKeyQLQRTDVHTDTWNW-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.95
Rot. Bonds8

About N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide

N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 47057548) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID47057548
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC NameN-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCCN(CC)c1ccc(CNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)cn1
InChIInChI=1S/C20H22N6O3/c1-3-24(4-2)19-10-5-15(11-21-19)12-22-20(27)16-13-23-25(14-16)17-6-8-18(9-7-17)26(28)29/h5-11,13-14H,3-4,12H2,1-2H3,(H,22,27)
InChIKeyQLQRTDVHTDTWNW-UHFFFAOYSA-N
XLogP2.95
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.95
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

N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119432211
N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55758919
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55779100
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 86968529
1-(4-nitrophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 78884283
N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55761860
N-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55907257
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 60511369
N'-(4-bromobenzoyl)-1-(4-nitrophenyl)pyrazole-4-carbohydrazide
CID 78883917
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55758358
1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride
CID 119447389
1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide
CID 55803139

Frequently Asked Questions

What is the IUPAC name of N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide (CID 47057548) is N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is CCN(CC)c1ccc(CNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2)cn1.
What is the InChIKey of N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is QLQRTDVHTDTWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-3-24(4-2)19-10-5-15(11-21-19)12-22-20(27)16-13-23-25(14-16)17-6-8-18(9-7-17)26(28)29/h5-11,13-14H,3-4,12H2,1-2H3,(H,22,27).
What are the key properties of N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide?
N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 394.44 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 47057548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).