N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

C18H20N6O4 — CID 19480845

IUPACN-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1ccc(OCn2cc(NC(=O)c3c([N+](=O)[O-])c(C)nn3C)cn2)c(C)c1
InChIInChI=1S/C18H20N6O4/c1-11-5-6-15(12(2)7-11)28-10-23-9-14(8-19-23)20-18(25)17-16(24(26)27)13(3)21-22(17)4/h5-9H,10H2,1-4H3,(H,20,25)
InChIKeySNTOYJWBAAWVDL-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.74
Rot. Bonds6

About N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 19480845) has the molecular formula C18H20N6O4 and a molecular weight of 384.40 g/mol. Its IUPAC name is N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID19480845
Molecular FormulaC18H20N6O4
Molecular Weight384.40 g/mol
Exact Mass384.15
IUPAC NameN-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1ccc(OCn2cc(NC(=O)c3c([N+](=O)[O-])c(C)nn3C)cn2)c(C)c1
InChIInChI=1S/C18H20N6O4/c1-11-5-6-15(12(2)7-11)28-10-23-9-14(8-19-23)20-18(25)17-16(24(26)27)13(3)21-22(17)4/h5-9H,10H2,1-4H3,(H,20,25)
InChIKeySNTOYJWBAAWVDL-UHFFFAOYSA-N
XLogP2.74
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480779
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-4-carboxamide
CID 19474706
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276974
3-(4-chloropyrazol-1-yl)-N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]propanamide
CID 19539672
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538944
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461723
1-[(2-chlorophenoxy)methyl]-N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19265323
2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]acetamide
CID 19524745
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276061
3-(2,4-dichlorophenyl)-N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19510167
1-[(2,4-dimethylphenoxy)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19275205
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19412778

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 19480845) is N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is Cc1ccc(OCn2cc(NC(=O)c3c([N+](=O)[O-])c(C)nn3C)cn2)c(C)c1.
What is the InChIKey of N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is SNTOYJWBAAWVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4/c1-11-5-6-15(12(2)7-11)28-10-23-9-14(8-19-23)20-18(25)17-16(24(26)27)13(3)21-22(17)4/h5-9H,10H2,1-4H3,(H,20,25).
What are the key properties of N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 384.40 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19480845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).