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

C21H29N3O2 — CID 142616714

IUPACN-(1-tert-butyl-5-methylpyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1cc(C)n(C(C)(C)C)n1)CCCCC2
InChIInChI=1S/C21H29N3O2/c1-14-11-19(23-24(14)21(2,3)4)22-20(25)17-12-15-9-7-6-8-10-16(15)13-18(17)26-5/h11-13H,6-10H2,1-5H3,(H,22,23,25)
InChIKeyMUDDPJYANZTIRP-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.48
Rot. Bonds3

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

N-(1-tert-butyl-5-methylpyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide (PubChem CID 142616714) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-(1-tert-butyl-5-methylpyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide.

Molecular Properties

Compound NameN-(1-tert-butyl-5-methylpyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide
PubChem CID142616714
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC NameN-(1-tert-butyl-5-methylpyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1cc(C)n(C(C)(C)C)n1)CCCCC2
InChIInChI=1S/C21H29N3O2/c1-14-11-19(23-24(14)21(2,3)4)22-20(25)17-12-15-9-7-6-8-10-16(15)13-18(17)26-5/h11-13H,6-10H2,1-5H3,(H,22,23,25)
InChIKeyMUDDPJYANZTIRP-UHFFFAOYSA-N
XLogP4.48
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-5-methylpyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide?
The IUPAC name of N-(1-tert-butyl-5-methylpyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide (CID 142616714) is N-(1-tert-butyl-5-methylpyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide.
What is the SMILES notation for N-(1-tert-butyl-5-methylpyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide?
The canonical SMILES for N-(1-tert-butyl-5-methylpyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide is COc1cc2c(cc1C(=O)Nc1cc(C)n(C(C)(C)C)n1)CCCCC2.
What is the InChIKey of N-(1-tert-butyl-5-methylpyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide?
The InChIKey is MUDDPJYANZTIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-14-11-19(23-24(14)21(2,3)4)22-20(25)17-12-15-9-7-6-8-10-16(15)13-18(17)26-5/h11-13H,6-10H2,1-5H3,(H,22,23,25).
What are the key properties of N-(1-tert-butyl-5-methylpyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide?
N-(1-tert-butyl-5-methylpyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide has a molecular weight of 355.48 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butyl-5-methylpyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide is sourced from PubChem (CID 142616714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).