3-methoxy-N-(5-phenyl-1H-pyrazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide

C22H23N3O2 — CID 142616748

IUPAC3-methoxy-N-(5-phenyl-1H-pyrazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1cc(-c3ccccc3)[nH]n1)CCCCC2
InChIInChI=1S/C22H23N3O2/c1-27-20-13-17-11-7-3-6-10-16(17)12-18(20)22(26)23-21-14-19(24-25-21)15-8-4-2-5-9-15/h2,4-5,8-9,12-14H,3,6-7,10-11H2,1H3,(H2,23,24,25,26)
InChIKeyAMXQCIYAPGMXIG-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.61
Rot. Bonds4

About 3-methoxy-N-(5-phenyl-1H-pyrazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide

3-methoxy-N-(5-phenyl-1H-pyrazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide (PubChem CID 142616748) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-methoxy-N-(5-phenyl-1H-pyrazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide.

Molecular Properties

Compound Name3-methoxy-N-(5-phenyl-1H-pyrazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide
PubChem CID142616748
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name3-methoxy-N-(5-phenyl-1H-pyrazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1cc(-c3ccccc3)[nH]n1)CCCCC2
InChIInChI=1S/C22H23N3O2/c1-27-20-13-17-11-7-3-6-10-16(17)12-18(20)22(26)23-21-14-19(24-25-21)15-8-4-2-5-9-15/h2,4-5,8-9,12-14H,3,6-7,10-11H2,1H3,(H2,23,24,25,26)
InChIKeyAMXQCIYAPGMXIG-UHFFFAOYSA-N
XLogP4.61
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(5-phenyl-1H-pyrazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide?
The IUPAC name of 3-methoxy-N-(5-phenyl-1H-pyrazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide (CID 142616748) is 3-methoxy-N-(5-phenyl-1H-pyrazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide.
What is the SMILES notation for 3-methoxy-N-(5-phenyl-1H-pyrazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide?
The canonical SMILES for 3-methoxy-N-(5-phenyl-1H-pyrazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide is COc1cc2c(cc1C(=O)Nc1cc(-c3ccccc3)[nH]n1)CCCCC2.
What is the InChIKey of 3-methoxy-N-(5-phenyl-1H-pyrazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide?
The InChIKey is AMXQCIYAPGMXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-27-20-13-17-11-7-3-6-10-16(17)12-18(20)22(26)23-21-14-19(24-25-21)15-8-4-2-5-9-15/h2,4-5,8-9,12-14H,3,6-7,10-11H2,1H3,(H2,23,24,25,26).
What are the key properties of 3-methoxy-N-(5-phenyl-1H-pyrazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide?
3-methoxy-N-(5-phenyl-1H-pyrazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(5-phenyl-1H-pyrazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide is sourced from PubChem (CID 142616748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).