[1-(difluoromethyl)pyrazol-3-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone

C18H20F2N4O — CID 5243876

IUPAC[1-(difluoromethyl)pyrazol-3-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1ccn(C(F)F)n1
InChIInChI=1S/C18H20F2N4O/c1-11-3-4-15-12(9-11)13-10-22(2)7-6-16(13)24(15)17(25)14-5-8-23(21-14)18(19)20/h3-5,8-9,13,16,18H,6-7,10H2,1-2H3
InChIKeySPBUKKYCEGEMTD-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.03
Rot. Bonds2

About [1-(difluoromethyl)pyrazol-3-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone

[1-(difluoromethyl)pyrazol-3-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone (PubChem CID 5243876) has the molecular formula C18H20F2N4O and a molecular weight of 346.38 g/mol. Its IUPAC name is [1-(difluoromethyl)pyrazol-3-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)pyrazol-3-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone
PubChem CID5243876
Molecular FormulaC18H20F2N4O
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name[1-(difluoromethyl)pyrazol-3-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1ccn(C(F)F)n1
InChIInChI=1S/C18H20F2N4O/c1-11-3-4-15-12(9-11)13-10-22(2)7-6-16(13)24(15)17(25)14-5-8-23(21-14)18(19)20/h3-5,8-9,13,16,18H,6-7,10H2,1-2H3
InChIKeySPBUKKYCEGEMTD-UHFFFAOYSA-N
XLogP3.03
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone?
The IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone (CID 5243876) is [1-(difluoromethyl)pyrazol-3-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone.
What is the SMILES notation for [1-(difluoromethyl)pyrazol-3-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone?
The canonical SMILES for [1-(difluoromethyl)pyrazol-3-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1ccn(C(F)F)n1.
What is the InChIKey of [1-(difluoromethyl)pyrazol-3-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone?
The InChIKey is SPBUKKYCEGEMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O/c1-11-3-4-15-12(9-11)13-10-22(2)7-6-16(13)24(15)17(25)14-5-8-23(21-14)18(19)20/h3-5,8-9,13,16,18H,6-7,10H2,1-2H3.
What are the key properties of [1-(difluoromethyl)pyrazol-3-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone?
[1-(difluoromethyl)pyrazol-3-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone has a molecular weight of 346.38 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)pyrazol-3-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone is sourced from PubChem (CID 5243876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).