4-methoxy-2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide

C23H27N5O2 — CID 146073874

IUPAC4-methoxy-2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
SMILESCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)NCCCn1cccn1)CC2
InChIInChI=1S/C23H27N5O2/c1-30-23-19-11-9-18(22(29)24-13-5-15-28-16-6-14-25-28)10-12-20(19)26-21(27-23)17-7-3-2-4-8-17/h2-4,6-8,14,16,18H,5,9-13,15H2,1H3,(H,24,29)
InChIKeyNPSHDJBAFGIALU-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.05
Rot. Bonds7

About 4-methoxy-2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide

4-methoxy-2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide (PubChem CID 146073874) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-methoxy-2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-methoxy-2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
PubChem CID146073874
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name4-methoxy-2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide
SMILESCOc1nc(-c2ccccc2)nc2c1CCC(C(=O)NCCCn1cccn1)CC2
InChIInChI=1S/C23H27N5O2/c1-30-23-19-11-9-18(22(29)24-13-5-15-28-16-6-14-25-28)10-12-20(19)26-21(27-23)17-7-3-2-4-8-17/h2-4,6-8,14,16,18H,5,9-13,15H2,1H3,(H,24,29)
InChIKeyNPSHDJBAFGIALU-UHFFFAOYSA-N
XLogP3.05
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?
The IUPAC name of 4-methoxy-2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide (CID 146073874) is 4-methoxy-2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-methoxy-2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-methoxy-2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide is COc1nc(-c2ccccc2)nc2c1CCC(C(=O)NCCCn1cccn1)CC2.
What is the InChIKey of 4-methoxy-2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?
The InChIKey is NPSHDJBAFGIALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-30-23-19-11-9-18(22(29)24-13-5-15-28-16-6-14-25-28)10-12-20(19)26-21(27-23)17-7-3-2-4-8-17/h2-4,6-8,14,16,18H,5,9-13,15H2,1H3,(H,24,29).
What are the key properties of 4-methoxy-2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide?
4-methoxy-2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-phenyl-N-(3-pyrazol-1-ylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-7-carboxamide is sourced from PubChem (CID 146073874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).