(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate

C26H35N3O2 — CID 66647523

IUPAC(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)Oc1nn(Cc2ccccc2)c2c1CCCCC2
InChIInChI=1S/C26H35N3O2/c1-25(2)19-14-15-26(3,16-19)23(25)27-24(30)31-22-20-12-8-5-9-13-21(20)29(28-22)17-18-10-6-4-7-11-18/h4,6-7,10-11,19,23H,5,8-9,12-17H2,1-3H3,(H,27,30)
InChIKeyLEOHWJWIXJJUIK-UHFFFAOYSA-N
MW421.59 g/mol
LogP5.50
Rot. Bonds4

About (1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate

(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate (PubChem CID 66647523) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is (1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate.

Molecular Properties

Compound Name(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate
PubChem CID66647523
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)Oc1nn(Cc2ccccc2)c2c1CCCCC2
InChIInChI=1S/C26H35N3O2/c1-25(2)19-14-15-26(3,16-19)23(25)27-24(30)31-22-20-12-8-5-9-13-21(20)29(28-22)17-18-10-6-4-7-11-18/h4,6-7,10-11,19,23H,5,8-9,12-17H2,1-3H3,(H,27,30)
InChIKeyLEOHWJWIXJJUIK-UHFFFAOYSA-N
XLogP5.50
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate?
The IUPAC name of (1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate (CID 66647523) is (1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate.
What is the SMILES notation for (1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate?
The canonical SMILES for (1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate is CC12CCC(C1)C(C)(C)C2NC(=O)Oc1nn(Cc2ccccc2)c2c1CCCCC2.
What is the InChIKey of (1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate?
The InChIKey is LEOHWJWIXJJUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-25(2)19-14-15-26(3,16-19)23(25)27-24(30)31-22-20-12-8-5-9-13-21(20)29(28-22)17-18-10-6-4-7-11-18/h4,6-7,10-11,19,23H,5,8-9,12-17H2,1-3H3,(H,27,30).
What are the key properties of (1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate?
(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate has a molecular weight of 421.59 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate is sourced from PubChem (CID 66647523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).