N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide

C20H19N5O8 — CID 19274142

IUPACN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C20H19N5O8/c26-11-16(19(27)13-5-7-14(8-6-13)24(29)30)21-20(28)15-9-10-23(22-15)12-33-18-4-2-1-3-17(18)25(31)32/h1-10,16,19,26-27H,11-12H2,(H,21,28)
InChIKeyOVBVKIQXVOIAMP-UHFFFAOYSA-N
MW457.40 g/mol
LogP1.56
Rot. Bonds10

About N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide

N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19274142) has the molecular formula C20H19N5O8 and a molecular weight of 457.40 g/mol. Its IUPAC name is N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19274142
Molecular FormulaC20H19N5O8
Molecular Weight457.40 g/mol
Exact Mass457.12
IUPAC NameN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C20H19N5O8/c26-11-16(19(27)13-5-7-14(8-6-13)24(29)30)21-20(28)15-9-10-23(22-15)12-33-18-4-2-1-3-17(18)25(31)32/h1-10,16,19,26-27H,11-12H2,(H,21,28)
InChIKeyOVBVKIQXVOIAMP-UHFFFAOYSA-N
XLogP1.56
TPSA182.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

1-[(4-chlorophenoxy)methyl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]pyrazole-3-carboxamide
CID 19280349
1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274039
1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19273936
1-[(2-nitrophenoxy)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide
CID 19274107
N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274189
1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide
CID 19273956
N-[(1-ethylpyrazol-3-yl)methyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274122
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264022
N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274018
N-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 17023112
N-(3-hydroxyphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19279547
1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
CID 19273935

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 19274142) is N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1ccn(COc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is OVBVKIQXVOIAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O8/c26-11-16(19(27)13-5-7-14(8-6-13)24(29)30)21-20(28)15-9-10-23(22-15)12-33-18-4-2-1-3-17(18)25(31)32/h1-10,16,19,26-27H,11-12H2,(H,21,28).
What are the key properties of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 457.40 g/mol, XLogP of 1.56, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).