1-phenyl-N'-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide

C19H20N6O — CID 51119740

IUPAC1-phenyl-N'-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide
SMILESO=C(NNc1ncccn1)c1nn(-c2ccccc2)c2c1CCCCC2
InChIInChI=1S/C19H20N6O/c26-18(22-23-19-20-12-7-13-21-19)17-15-10-5-2-6-11-16(15)25(24-17)14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11H2,(H,22,26)(H,20,21,23)
InChIKeyAPESCCKBTDDVKJ-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.69
Rot. Bonds4

About 1-phenyl-N'-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide

1-phenyl-N'-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide (PubChem CID 51119740) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-phenyl-N'-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide.

Molecular Properties

Compound Name1-phenyl-N'-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide
PubChem CID51119740
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name1-phenyl-N'-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide
SMILESO=C(NNc1ncccn1)c1nn(-c2ccccc2)c2c1CCCCC2
InChIInChI=1S/C19H20N6O/c26-18(22-23-19-20-12-7-13-21-19)17-15-10-5-2-6-11-16(15)25(24-17)14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11H2,(H,22,26)(H,20,21,23)
InChIKeyAPESCCKBTDDVKJ-UHFFFAOYSA-N
XLogP2.69
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-benzoyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 46682483
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CID 175587571
N-(2-hydroxyethyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 78888197
1-phenyl-N-propan-2-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110374225
1-phenyl-N'-(pyrazine-2-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 24618570
N'-(2-fluorobenzoyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 17421166
N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide
CID 55773047
N-benzyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 17492126
N-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 55984574
1-phenyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110374242
N'-(2-methylfuran-3-carbonyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 46680465
N-[3-(carbamoylamino)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 55824157

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N'-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide?
The IUPAC name of 1-phenyl-N'-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide (CID 51119740) is 1-phenyl-N'-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide.
What is the SMILES notation for 1-phenyl-N'-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide?
The canonical SMILES for 1-phenyl-N'-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide is O=C(NNc1ncccn1)c1nn(-c2ccccc2)c2c1CCCCC2.
What is the InChIKey of 1-phenyl-N'-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide?
The InChIKey is APESCCKBTDDVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c26-18(22-23-19-20-12-7-13-21-19)17-15-10-5-2-6-11-16(15)25(24-17)14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11H2,(H,22,26)(H,20,21,23).
What are the key properties of 1-phenyl-N'-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide?
1-phenyl-N'-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide has a molecular weight of 348.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N'-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide is sourced from PubChem (CID 51119740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).