N-(4-methoxyphenyl)-4-nitro-N-[1-(phenylcarbamoyl)cyclohexyl]-1H-pyrazole-5-carboxamide

C24H25N5O5 — CID 3681120

IUPACN-(4-methoxyphenyl)-4-nitro-N-[1-(phenylcarbamoyl)cyclohexyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(N(C(=O)c2[nH]ncc2[N+](=O)[O-])C2(C(=O)Nc3ccccc3)CCCCC2)cc1
InChIInChI=1S/C24H25N5O5/c1-34-19-12-10-18(11-13-19)28(22(30)21-20(29(32)33)16-25-27-21)24(14-6-3-7-15-24)23(31)26-17-8-4-2-5-9-17/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3,(H,25,27)(H,26,31)
InChIKeyKJOUCNVVIXFODM-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.31
Rot. Bonds7

About N-(4-methoxyphenyl)-4-nitro-N-[1-(phenylcarbamoyl)cyclohexyl]-1H-pyrazole-5-carboxamide

N-(4-methoxyphenyl)-4-nitro-N-[1-(phenylcarbamoyl)cyclohexyl]-1H-pyrazole-5-carboxamide (PubChem CID 3681120) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-nitro-N-[1-(phenylcarbamoyl)cyclohexyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-nitro-N-[1-(phenylcarbamoyl)cyclohexyl]-1H-pyrazole-5-carboxamide
PubChem CID3681120
Molecular FormulaC24H25N5O5
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC NameN-(4-methoxyphenyl)-4-nitro-N-[1-(phenylcarbamoyl)cyclohexyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(N(C(=O)c2[nH]ncc2[N+](=O)[O-])C2(C(=O)Nc3ccccc3)CCCCC2)cc1
InChIInChI=1S/C24H25N5O5/c1-34-19-12-10-18(11-13-19)28(22(30)21-20(29(32)33)16-25-27-21)24(14-6-3-7-15-24)23(31)26-17-8-4-2-5-9-17/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3,(H,25,27)(H,26,31)
InChIKeyKJOUCNVVIXFODM-UHFFFAOYSA-N
XLogP4.31
TPSA130.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-nitro-N-[1-(phenylcarbamoyl)cyclohexyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-4-nitro-N-[1-(phenylcarbamoyl)cyclohexyl]-1H-pyrazole-5-carboxamide (CID 3681120) is N-(4-methoxyphenyl)-4-nitro-N-[1-(phenylcarbamoyl)cyclohexyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-nitro-N-[1-(phenylcarbamoyl)cyclohexyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-4-nitro-N-[1-(phenylcarbamoyl)cyclohexyl]-1H-pyrazole-5-carboxamide is COc1ccc(N(C(=O)c2[nH]ncc2[N+](=O)[O-])C2(C(=O)Nc3ccccc3)CCCCC2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-nitro-N-[1-(phenylcarbamoyl)cyclohexyl]-1H-pyrazole-5-carboxamide?
The InChIKey is KJOUCNVVIXFODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5/c1-34-19-12-10-18(11-13-19)28(22(30)21-20(29(32)33)16-25-27-21)24(14-6-3-7-15-24)23(31)26-17-8-4-2-5-9-17/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3,(H,25,27)(H,26,31).
What are the key properties of N-(4-methoxyphenyl)-4-nitro-N-[1-(phenylcarbamoyl)cyclohexyl]-1H-pyrazole-5-carboxamide?
N-(4-methoxyphenyl)-4-nitro-N-[1-(phenylcarbamoyl)cyclohexyl]-1H-pyrazole-5-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-nitro-N-[1-(phenylcarbamoyl)cyclohexyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 3681120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).