N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carbohydrazide

C17H16BrN5O3 — CID 48673056

IUPACN'-(4-bromo-1H-pyrrole-2-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carbohydrazide
SMILESCOc1ccc(C)cc1-n1ccc(C(=O)NNC(=O)c2cc(Br)c[nH]2)n1
InChIInChI=1S/C17H16BrN5O3/c1-10-3-4-15(26-2)14(7-10)23-6-5-12(22-23)16(24)20-21-17(25)13-8-11(18)9-19-13/h3-9,19H,1-2H3,(H,20,24)(H,21,25)
InChIKeyCVFAMEAGPKODIX-UHFFFAOYSA-N
MW418.25 g/mol
LogP2.35
Rot. Bonds4

About N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carbohydrazide

N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carbohydrazide (PubChem CID 48673056) has the molecular formula C17H16BrN5O3 and a molecular weight of 418.25 g/mol. Its IUPAC name is N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carbohydrazide.

Molecular Properties

Compound NameN'-(4-bromo-1H-pyrrole-2-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carbohydrazide
PubChem CID48673056
Molecular FormulaC17H16BrN5O3
Molecular Weight418.25 g/mol
Exact Mass417.04
IUPAC NameN'-(4-bromo-1H-pyrrole-2-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carbohydrazide
SMILESCOc1ccc(C)cc1-n1ccc(C(=O)NNC(=O)c2cc(Br)c[nH]2)n1
InChIInChI=1S/C17H16BrN5O3/c1-10-3-4-15(26-2)14(7-10)23-6-5-12(22-23)16(24)20-21-17(25)13-8-11(18)9-19-13/h3-9,19H,1-2H3,(H,20,24)(H,21,25)
InChIKeyCVFAMEAGPKODIX-UHFFFAOYSA-N
XLogP2.35
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-5-methylphenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide
CID 119430412
4-bromo-N'-[2-(2-methoxy-4-methylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
CID 31597699
4-bromo-N'-(2-methoxy-5-methylphenyl)sulfonyl-1H-pyrrole-2-carbohydrazide
CID 8823856
N-(4-aminocyclohexyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 119475309
4-bromo-N'-(5-fluoro-2-methoxybenzoyl)-1H-pyrrole-2-carbohydrazide
CID 31116513
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 120948333
N-[(1-hydroxycyclobutyl)methyl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 111445526
1-(2-methoxy-5-methylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]pyrazole-3-carboxamide
CID 48652307
1-(2-methoxy-5-methylphenyl)-N-(2-methylphenyl)sulfonylpyrazole-3-carboxamide
CID 48647201
1-(2-methoxy-5-methylphenyl)-N-(1-phenylpyrazol-4-yl)pyrazole-3-carboxamide
CID 71936851
2-[[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]-methylamino]propanoic acid
CID 119209514
N-(2-hydroxyethyl)-1-(2-methoxy-5-methylphenyl)-N-methylpyrazole-3-carboxamide
CID 110907831

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carbohydrazide?
The IUPAC name of N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carbohydrazide (CID 48673056) is N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carbohydrazide.
What is the SMILES notation for N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carbohydrazide?
The canonical SMILES for N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carbohydrazide is COc1ccc(C)cc1-n1ccc(C(=O)NNC(=O)c2cc(Br)c[nH]2)n1.
What is the InChIKey of N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carbohydrazide?
The InChIKey is CVFAMEAGPKODIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O3/c1-10-3-4-15(26-2)14(7-10)23-6-5-12(22-23)16(24)20-21-17(25)13-8-11(18)9-19-13/h3-9,19H,1-2H3,(H,20,24)(H,21,25).
What are the key properties of N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carbohydrazide?
N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carbohydrazide has a molecular weight of 418.25 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carbohydrazide is sourced from PubChem (CID 48673056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).