3-(4-methoxyphenyl)-N'-[3-(trifluoromethyl)cyclohexanecarbonyl]-1H-pyrazole-5-carbohydrazide

C19H21F3N4O3 — CID 78887401

IUPAC3-(4-methoxyphenyl)-N'-[3-(trifluoromethyl)cyclohexanecarbonyl]-1H-pyrazole-5-carbohydrazide
SMILESCOc1ccc(-c2cc(C(=O)NNC(=O)C3CCCC(C(F)(F)F)C3)[nH]n2)cc1
InChIInChI=1S/C19H21F3N4O3/c1-29-14-7-5-11(6-8-14)15-10-16(24-23-15)18(28)26-25-17(27)12-3-2-4-13(9-12)19(20,21)22/h5-8,10,12-13H,2-4,9H2,1H3,(H,23,24)(H,25,27)(H,26,28)
InChIKeyPVBCBLXGJKODKE-UHFFFAOYSA-N
MW410.40 g/mol
LogP3.21
Rot. Bonds4

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

3-(4-methoxyphenyl)-N'-[3-(trifluoromethyl)cyclohexanecarbonyl]-1H-pyrazole-5-carbohydrazide (PubChem CID 78887401) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N'-[3-(trifluoromethyl)cyclohexanecarbonyl]-1H-pyrazole-5-carbohydrazide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N'-[3-(trifluoromethyl)cyclohexanecarbonyl]-1H-pyrazole-5-carbohydrazide
PubChem CID78887401
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name3-(4-methoxyphenyl)-N'-[3-(trifluoromethyl)cyclohexanecarbonyl]-1H-pyrazole-5-carbohydrazide
SMILESCOc1ccc(-c2cc(C(=O)NNC(=O)C3CCCC(C(F)(F)F)C3)[nH]n2)cc1
InChIInChI=1S/C19H21F3N4O3/c1-29-14-7-5-11(6-8-14)15-10-16(24-23-15)18(28)26-25-17(27)12-3-2-4-13(9-12)19(20,21)22/h5-8,10,12-13H,2-4,9H2,1H3,(H,23,24)(H,25,27)(H,26,28)
InChIKeyPVBCBLXGJKODKE-UHFFFAOYSA-N
XLogP3.21
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-(4-methoxyphenyl)-N'-[3-(trifluoromethyl)cyclohexanecarbonyl]-1H-pyrazole-5-carbohydrazide?
The IUPAC name of 3-(4-methoxyphenyl)-N'-[3-(trifluoromethyl)cyclohexanecarbonyl]-1H-pyrazole-5-carbohydrazide (CID 78887401) is 3-(4-methoxyphenyl)-N'-[3-(trifluoromethyl)cyclohexanecarbonyl]-1H-pyrazole-5-carbohydrazide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N'-[3-(trifluoromethyl)cyclohexanecarbonyl]-1H-pyrazole-5-carbohydrazide?
The canonical SMILES for 3-(4-methoxyphenyl)-N'-[3-(trifluoromethyl)cyclohexanecarbonyl]-1H-pyrazole-5-carbohydrazide is COc1ccc(-c2cc(C(=O)NNC(=O)C3CCCC(C(F)(F)F)C3)[nH]n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N'-[3-(trifluoromethyl)cyclohexanecarbonyl]-1H-pyrazole-5-carbohydrazide?
The InChIKey is PVBCBLXGJKODKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-29-14-7-5-11(6-8-14)15-10-16(24-23-15)18(28)26-25-17(27)12-3-2-4-13(9-12)19(20,21)22/h5-8,10,12-13H,2-4,9H2,1H3,(H,23,24)(H,25,27)(H,26,28).
What are the key properties of 3-(4-methoxyphenyl)-N'-[3-(trifluoromethyl)cyclohexanecarbonyl]-1H-pyrazole-5-carbohydrazide?
3-(4-methoxyphenyl)-N'-[3-(trifluoromethyl)cyclohexanecarbonyl]-1H-pyrazole-5-carbohydrazide has a molecular weight of 410.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N'-[3-(trifluoromethyl)cyclohexanecarbonyl]-1H-pyrazole-5-carbohydrazide is sourced from PubChem (CID 78887401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).