N'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-phenylpyrazole-3-carbohydrazide

C21H18N6O3 — CID 78868431

IUPACN'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-phenylpyrazole-3-carbohydrazide
SMILESCOc1ccc(-c2cc(C(=O)NNC(=O)c3ccn(-c4ccccc4)n3)[nH]n2)cc1
InChIInChI=1S/C21H18N6O3/c1-30-16-9-7-14(8-10-16)18-13-19(23-22-18)21(29)25-24-20(28)17-11-12-27(26-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,22,23)(H,24,28)(H,25,29)
InChIKeyMIVAYHDLIYVFLF-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.35
Rot. Bonds5

About N'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-phenylpyrazole-3-carbohydrazide

N'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-phenylpyrazole-3-carbohydrazide (PubChem CID 78868431) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is N'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-phenylpyrazole-3-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-phenylpyrazole-3-carbohydrazide
PubChem CID78868431
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC NameN'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-phenylpyrazole-3-carbohydrazide
SMILESCOc1ccc(-c2cc(C(=O)NNC(=O)c3ccn(-c4ccccc4)n3)[nH]n2)cc1
InChIInChI=1S/C21H18N6O3/c1-30-16-9-7-14(8-10-16)18-13-19(23-22-18)21(29)25-24-20(28)17-11-12-27(26-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,22,23)(H,24,28)(H,25,29)
InChIKeyMIVAYHDLIYVFLF-UHFFFAOYSA-N
XLogP2.35
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-phenylpyrazole-3-carbohydrazide?
The IUPAC name of N'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-phenylpyrazole-3-carbohydrazide (CID 78868431) is N'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-phenylpyrazole-3-carbohydrazide.
What is the SMILES notation for N'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-phenylpyrazole-3-carbohydrazide?
The canonical SMILES for N'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-phenylpyrazole-3-carbohydrazide is COc1ccc(-c2cc(C(=O)NNC(=O)c3ccn(-c4ccccc4)n3)[nH]n2)cc1.
What is the InChIKey of N'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-phenylpyrazole-3-carbohydrazide?
The InChIKey is MIVAYHDLIYVFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-30-16-9-7-14(8-10-16)18-13-19(23-22-18)21(29)25-24-20(28)17-11-12-27(26-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,22,23)(H,24,28)(H,25,29).
What are the key properties of N'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-phenylpyrazole-3-carbohydrazide?
N'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-phenylpyrazole-3-carbohydrazide has a molecular weight of 402.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-phenylpyrazole-3-carbohydrazide is sourced from PubChem (CID 78868431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).