5-chloro-N'-[3-(dimethylamino)benzoyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carbohydrazide

C20H19ClFN5O2 — CID 27606125

IUPAC5-chloro-N'-[3-(dimethylamino)benzoyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carbohydrazide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NNC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C20H19ClFN5O2/c1-12-17(18(21)27(25-12)15-9-7-14(22)8-10-15)20(29)24-23-19(28)13-5-4-6-16(11-13)26(2)3/h4-11H,1-3H3,(H,23,28)(H,24,29)
InChIKeyHMELRRWLUJPZAK-UHFFFAOYSA-N
MW415.86 g/mol
LogP3.11
Rot. Bonds4

About 5-chloro-N'-[3-(dimethylamino)benzoyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carbohydrazide

5-chloro-N'-[3-(dimethylamino)benzoyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carbohydrazide (PubChem CID 27606125) has the molecular formula C20H19ClFN5O2 and a molecular weight of 415.86 g/mol. Its IUPAC name is 5-chloro-N'-[3-(dimethylamino)benzoyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carbohydrazide.

Molecular Properties

Compound Name5-chloro-N'-[3-(dimethylamino)benzoyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carbohydrazide
PubChem CID27606125
Molecular FormulaC20H19ClFN5O2
Molecular Weight415.86 g/mol
Exact Mass415.12
IUPAC Name5-chloro-N'-[3-(dimethylamino)benzoyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carbohydrazide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NNC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C20H19ClFN5O2/c1-12-17(18(21)27(25-12)15-9-7-14(22)8-10-15)20(29)24-23-19(28)13-5-4-6-16(11-13)26(2)3/h4-11H,1-3H3,(H,23,28)(H,24,29)
InChIKeyHMELRRWLUJPZAK-UHFFFAOYSA-N
XLogP3.11
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-chloro-N'-[3-(dimethylamino)benzoyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carbohydrazide?
The IUPAC name of 5-chloro-N'-[3-(dimethylamino)benzoyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carbohydrazide (CID 27606125) is 5-chloro-N'-[3-(dimethylamino)benzoyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carbohydrazide.
What is the SMILES notation for 5-chloro-N'-[3-(dimethylamino)benzoyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carbohydrazide?
The canonical SMILES for 5-chloro-N'-[3-(dimethylamino)benzoyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carbohydrazide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NNC(=O)c1cccc(N(C)C)c1.
What is the InChIKey of 5-chloro-N'-[3-(dimethylamino)benzoyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carbohydrazide?
The InChIKey is HMELRRWLUJPZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O2/c1-12-17(18(21)27(25-12)15-9-7-14(22)8-10-15)20(29)24-23-19(28)13-5-4-6-16(11-13)26(2)3/h4-11H,1-3H3,(H,23,28)(H,24,29).
What are the key properties of 5-chloro-N'-[3-(dimethylamino)benzoyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carbohydrazide?
5-chloro-N'-[3-(dimethylamino)benzoyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carbohydrazide has a molecular weight of 415.86 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-[3-(dimethylamino)benzoyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carbohydrazide is sourced from PubChem (CID 27606125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).