5-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazole-3-carbohydrazide

C11H17N5O — CID 2315324

IUPAC5-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazole-3-carbohydrazide
SMILESCc1cc(C(=O)NNC2=NCCCCC2)n[nH]1
InChIInChI=1S/C11H17N5O/c1-8-7-9(14-13-8)11(17)16-15-10-5-3-2-4-6-12-10/h7H,2-6H2,1H3,(H,12,15)(H,13,14)(H,16,17)
InChIKeyDQTGBWSDUNKHOM-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.93
Rot. Bonds1

About 5-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazole-3-carbohydrazide

5-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazole-3-carbohydrazide (PubChem CID 2315324) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazole-3-carbohydrazide.

Molecular Properties

Compound Name5-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazole-3-carbohydrazide
PubChem CID2315324
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name5-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazole-3-carbohydrazide
SMILESCc1cc(C(=O)NNC2=NCCCCC2)n[nH]1
InChIInChI=1S/C11H17N5O/c1-8-7-9(14-13-8)11(17)16-15-10-5-3-2-4-6-12-10/h7H,2-6H2,1H3,(H,12,15)(H,13,14)(H,16,17)
InChIKeyDQTGBWSDUNKHOM-UHFFFAOYSA-N
XLogP0.93
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.93
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 5-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazole-3-carbohydrazide?
The IUPAC name of 5-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazole-3-carbohydrazide (CID 2315324) is 5-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazole-3-carbohydrazide.
What is the SMILES notation for 5-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazole-3-carbohydrazide?
The canonical SMILES for 5-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazole-3-carbohydrazide is Cc1cc(C(=O)NNC2=NCCCCC2)n[nH]1.
What is the InChIKey of 5-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazole-3-carbohydrazide?
The InChIKey is DQTGBWSDUNKHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c1-8-7-9(14-13-8)11(17)16-15-10-5-3-2-4-6-12-10/h7H,2-6H2,1H3,(H,12,15)(H,13,14)(H,16,17).
What are the key properties of 5-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazole-3-carbohydrazide?
5-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazole-3-carbohydrazide has a molecular weight of 235.29 g/mol, XLogP of 0.93, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazole-3-carbohydrazide is sourced from PubChem (CID 2315324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).