3-cyclopropyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-phenylpyrazole-5-carboxamide

C23H24N4O5 — CID 46656180

IUPAC3-cyclopropyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-phenylpyrazole-5-carboxamide
SMILESCOc1cc(CCNC(=O)c2cc(C3CC3)nn2-c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H24N4O5/c1-31-21-12-16(19(27(29)30)14-22(21)32-2)10-11-24-23(28)20-13-18(15-8-9-15)25-26(20)17-6-4-3-5-7-17/h3-7,12-15H,8-11H2,1-2H3,(H,24,28)
InChIKeyHBKGDCJUDSVBKC-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.65
Rot. Bonds9

About 3-cyclopropyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-phenylpyrazole-5-carboxamide

3-cyclopropyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-phenylpyrazole-5-carboxamide (PubChem CID 46656180) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-cyclopropyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-phenylpyrazole-5-carboxamide
PubChem CID46656180
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name3-cyclopropyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-phenylpyrazole-5-carboxamide
SMILESCOc1cc(CCNC(=O)c2cc(C3CC3)nn2-c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H24N4O5/c1-31-21-12-16(19(27(29)30)14-22(21)32-2)10-11-24-23(28)20-13-18(15-8-9-15)25-26(20)17-6-4-3-5-7-17/h3-7,12-15H,8-11H2,1-2H3,(H,24,28)
InChIKeyHBKGDCJUDSVBKC-UHFFFAOYSA-N
XLogP3.65
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.65
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-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazole-5-carboxamide
CID 9404708
3-cyclopropyl-1-phenyl-N-(2-phenylsulfanylethyl)pyrazole-5-carboxamide
CID 9291418
3-cyclopropyl-1-phenyl-N-(3-phenylmethoxypropyl)pyrazole-5-carboxamide
CID 41365797
3-cyclopropyl-N-(3-ethoxypropyl)-1-phenylpyrazole-5-carboxamide
CID 9406513
3-cyclopropyl-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-phenylpyrazole-5-carboxamide
CID 43019758
3-cyclopropyl-N-(oxan-4-ylmethyl)-1-phenylpyrazole-5-carboxamide
CID 71709246
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2,2-diphenylacetamide
CID 46637806
3-cyclopropyl-N-[(2-methoxyphenyl)methyl]-N-methyl-1-phenylpyrazole-5-carboxamide
CID 9205889
3-cyclopropyl-N-ethoxy-1-phenylpyrazole-5-carboxamide
CID 18169018
2-(2-chlorophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]acetamide
CID 24517004
3-cyclopropyl-N-[(4-methylphenyl)methyl]-1-phenylpyrazole-5-carboxamide
CID 9292766
3-cyclopropyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
CID 9398113

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-phenylpyrazole-5-carboxamide?
The IUPAC name of 3-cyclopropyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-phenylpyrazole-5-carboxamide (CID 46656180) is 3-cyclopropyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-phenylpyrazole-5-carboxamide.
What is the SMILES notation for 3-cyclopropyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-phenylpyrazole-5-carboxamide?
The canonical SMILES for 3-cyclopropyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-phenylpyrazole-5-carboxamide is COc1cc(CCNC(=O)c2cc(C3CC3)nn2-c2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3-cyclopropyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-phenylpyrazole-5-carboxamide?
The InChIKey is HBKGDCJUDSVBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-31-21-12-16(19(27(29)30)14-22(21)32-2)10-11-24-23(28)20-13-18(15-8-9-15)25-26(20)17-6-4-3-5-7-17/h3-7,12-15H,8-11H2,1-2H3,(H,24,28).
What are the key properties of 3-cyclopropyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-phenylpyrazole-5-carboxamide?
3-cyclopropyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-phenylpyrazole-5-carboxamide has a molecular weight of 436.47 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 46656180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).