N'-[4-(imidazol-1-ylmethyl)benzoyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide

C22H20N6O3 — CID 78876010

IUPACN'-[4-(imidazol-1-ylmethyl)benzoyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
SMILESCOc1ccc(-c2cc(C(=O)NNC(=O)c3ccc(Cn4ccnc4)cc3)[nH]n2)cc1
InChIInChI=1S/C22H20N6O3/c1-31-18-8-6-16(7-9-18)19-12-20(25-24-19)22(30)27-26-21(29)17-4-2-15(3-5-17)13-28-11-10-23-14-28/h2-12,14H,13H2,1H3,(H,24,25)(H,26,29)(H,27,30)
InChIKeyKVSVVWPXBNFDFJ-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.40
Rot. Bonds6

About N'-[4-(imidazol-1-ylmethyl)benzoyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide

N'-[4-(imidazol-1-ylmethyl)benzoyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide (PubChem CID 78876010) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is N'-[4-(imidazol-1-ylmethyl)benzoyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(imidazol-1-ylmethyl)benzoyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
PubChem CID78876010
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC NameN'-[4-(imidazol-1-ylmethyl)benzoyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
SMILESCOc1ccc(-c2cc(C(=O)NNC(=O)c3ccc(Cn4ccnc4)cc3)[nH]n2)cc1
InChIInChI=1S/C22H20N6O3/c1-31-18-8-6-16(7-9-18)19-12-20(25-24-19)22(30)27-26-21(29)17-4-2-15(3-5-17)13-28-11-10-23-14-28/h2-12,14H,13H2,1H3,(H,24,25)(H,26,29)(H,27,30)
InChIKeyKVSVVWPXBNFDFJ-UHFFFAOYSA-N
XLogP2.40
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.40
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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Related Compounds

4-(imidazol-1-ylmethyl)-N-[3-(4-methoxyphenyl)propyl]benzamide
CID 46773577
4-(imidazol-1-ylmethyl)-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
CID 94025005
N'-[1-(4-chlorophenyl)ethenyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 2068775
N'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,5-dimethylpyrazole-3-carbohydrazide
CID 78904333
4-(imidazol-1-ylmethyl)-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 46776651
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 94867540
3-(4-methoxyphenyl)-N-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 19508725
4-(imidazol-1-ylmethyl)-N-propan-2-ylbenzamide
CID 43918416
4-(imidazol-1-ylmethyl)-N-(3-methoxypropyl)benzamide
CID 43918906
N'-[1-(4-aminophenyl)ethenyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 2269985
3-(imidazol-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 50956526
N'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1-phenylpyrazole-3-carbohydrazide
CID 78868431

Frequently Asked Questions

What is the IUPAC name of N'-[4-(imidazol-1-ylmethyl)benzoyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide?
The IUPAC name of N'-[4-(imidazol-1-ylmethyl)benzoyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide (CID 78876010) is N'-[4-(imidazol-1-ylmethyl)benzoyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide.
What is the SMILES notation for N'-[4-(imidazol-1-ylmethyl)benzoyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide?
The canonical SMILES for N'-[4-(imidazol-1-ylmethyl)benzoyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide is COc1ccc(-c2cc(C(=O)NNC(=O)c3ccc(Cn4ccnc4)cc3)[nH]n2)cc1.
What is the InChIKey of N'-[4-(imidazol-1-ylmethyl)benzoyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide?
The InChIKey is KVSVVWPXBNFDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-31-18-8-6-16(7-9-18)19-12-20(25-24-19)22(30)27-26-21(29)17-4-2-15(3-5-17)13-28-11-10-23-14-28/h2-12,14H,13H2,1H3,(H,24,25)(H,26,29)(H,27,30).
What are the key properties of N'-[4-(imidazol-1-ylmethyl)benzoyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide?
N'-[4-(imidazol-1-ylmethyl)benzoyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide has a molecular weight of 416.44 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(imidazol-1-ylmethyl)benzoyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide is sourced from PubChem (CID 78876010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).