12-[(1-ethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C19H26N6 — CID 46954308

IUPAC12-[(1-ethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCCn1cc(CN2C3CCC2c2cnc(N4CCCC4)nc2C3)cn1
InChIInChI=1S/C19H26N6/c1-2-24-12-14(10-21-24)13-25-15-5-6-18(25)16-11-20-19(22-17(16)9-15)23-7-3-4-8-23/h10-12,15,18H,2-9,13H2,1H3
InChIKeyJBPVDDQSZFJIQU-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.56
Rot. Bonds4

About 12-[(1-ethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

12-[(1-ethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 46954308) has the molecular formula C19H26N6 and a molecular weight of 338.46 g/mol. Its IUPAC name is 12-[(1-ethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name12-[(1-ethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID46954308
Molecular FormulaC19H26N6
Molecular Weight338.46 g/mol
Exact Mass338.22
IUPAC Name12-[(1-ethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCCn1cc(CN2C3CCC2c2cnc(N4CCCC4)nc2C3)cn1
InChIInChI=1S/C19H26N6/c1-2-24-12-14(10-21-24)13-25-15-5-6-18(25)16-11-20-19(22-17(16)9-15)23-7-3-4-8-23/h10-12,15,18H,2-9,13H2,1H3
InChIKeyJBPVDDQSZFJIQU-UHFFFAOYSA-N
XLogP2.56
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-[(1-ethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene with MolForge

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Related Compounds

4-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 72044448
7-[(1-Methylpyrazol-4-yl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97516402
(1R,9S)-12-(1-ethylpyrazol-4-yl)sulfonyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 110196667
N,N-dimethyl-7-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
CID 56894397
(3S)-1-[(3-cyclopentyl-1-methylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)piperidine
CID 164630484
6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909813
2-(trifluoromethyl)-6-[(1,3,5-trimethylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910149
6-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910191
6-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910926
6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911997
6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912018
6-[(1-ethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912039

Frequently Asked Questions

What is the IUPAC name of 12-[(1-ethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of 12-[(1-ethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 46954308) is 12-[(1-ethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 12-[(1-ethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 12-[(1-ethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is CCn1cc(CN2C3CCC2c2cnc(N4CCCC4)nc2C3)cn1.
What is the InChIKey of 12-[(1-ethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is JBPVDDQSZFJIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6/c1-2-24-12-14(10-21-24)13-25-15-5-6-18(25)16-11-20-19(22-17(16)9-15)23-7-3-4-8-23/h10-12,15,18H,2-9,13H2,1H3.
What are the key properties of 12-[(1-ethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
12-[(1-ethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 338.46 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(1-ethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 46954308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).