methyl 4-[(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]piperidine-1-carboxylate

C22H28N4O3 — CID 86841540

IUPACmethyl 4-[(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)c2nn(-c3ccccc3)c3c2CCCCC3)CC1
InChIInChI=1S/C22H28N4O3/c1-29-22(28)25-14-12-16(13-15-25)23-21(27)20-18-10-6-3-7-11-19(18)26(24-20)17-8-4-2-5-9-17/h2,4-5,8-9,16H,3,6-7,10-15H2,1H3,(H,23,27)
InChIKeyFHOANJBZYXWZKS-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.10
Rot. Bonds3

About methyl 4-[(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]piperidine-1-carboxylate

methyl 4-[(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 86841540) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 4-[(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]piperidine-1-carboxylate
PubChem CID86841540
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Namemethyl 4-[(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)c2nn(-c3ccccc3)c3c2CCCCC3)CC1
InChIInChI=1S/C22H28N4O3/c1-29-22(28)25-14-12-16(13-15-25)23-21(27)20-18-10-6-3-7-11-19(18)26(24-20)17-8-4-2-5-9-17/h2,4-5,8-9,16H,3,6-7,10-15H2,1H3,(H,23,27)
InChIKeyFHOANJBZYXWZKS-UHFFFAOYSA-N
XLogP3.10
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]piperidine-1-carboxylate (CID 86841540) is methyl 4-[(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]piperidine-1-carboxylate is COC(=O)N1CCC(NC(=O)c2nn(-c3ccccc3)c3c2CCCCC3)CC1.
What is the InChIKey of methyl 4-[(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is FHOANJBZYXWZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-29-22(28)25-14-12-16(13-15-25)23-21(27)20-18-10-6-3-7-11-19(18)26(24-20)17-8-4-2-5-9-17/h2,4-5,8-9,16H,3,6-7,10-15H2,1H3,(H,23,27).
What are the key properties of methyl 4-[(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]piperidine-1-carboxylate?
methyl 4-[(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 86841540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).