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

C20H27N3O2 — CID 142616755

IUPACN-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1cc(C(C)(C)C)[nH]n1)CCCCC2
InChIInChI=1S/C20H27N3O2/c1-20(2,3)17-12-18(23-22-17)21-19(24)15-10-13-8-6-5-7-9-14(13)11-16(15)25-4/h10-12H,5-9H2,1-4H3,(H2,21,22,23,24)
InChIKeyRJPHQVZPMTYXHE-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.24
Rot. Bonds3

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

N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide (PubChem CID 142616755) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide
PubChem CID142616755
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC NameN-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1cc(C(C)(C)C)[nH]n1)CCCCC2
InChIInChI=1S/C20H27N3O2/c1-20(2,3)17-12-18(23-22-17)21-19(24)15-10-13-8-6-5-7-9-14(13)11-16(15)25-4/h10-12H,5-9H2,1-4H3,(H2,21,22,23,24)
InChIKeyRJPHQVZPMTYXHE-UHFFFAOYSA-N
XLogP4.24
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide?
The IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide (CID 142616755) is N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide is COc1cc2c(cc1C(=O)Nc1cc(C(C)(C)C)[nH]n1)CCCCC2.
What is the InChIKey of N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide?
The InChIKey is RJPHQVZPMTYXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-20(2,3)17-12-18(23-22-17)21-19(24)15-10-13-8-6-5-7-9-14(13)11-16(15)25-4/h10-12H,5-9H2,1-4H3,(H2,21,22,23,24).
What are the key properties of N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide?
N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide has a molecular weight of 341.46 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide is sourced from PubChem (CID 142616755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).