7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylic acid;ethane

C21H31N7O2 — CID 144800685

IUPAC7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylic acid;ethane
SMILESCC.CC.CCn1c(C(=O)O)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21
InChIInChI=1S/C17H19N7O2.2C2H6/c1-5-24-11(17(25)26)7-10-14-13(18-8-22(14)3)15(20-16(10)24)19-12-6-9(2)23(4)21-12;2*1-2/h6-8H,5H2,1-4H3,(H,25,26)(H,19,20,21);2*1-2H3
InChIKeyHUZZMYHZPHXXDP-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.48
Rot. Bonds4

About 7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylic acid;ethane

7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylic acid;ethane (PubChem CID 144800685) has the molecular formula C21H31N7O2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylic acid;ethane.

Molecular Properties

Compound Name7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylic acid;ethane
PubChem CID144800685
Molecular FormulaC21H31N7O2
Molecular Weight413.53 g/mol
Exact Mass413.25
IUPAC Name7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylic acid;ethane
SMILESCC.CC.CCn1c(C(=O)O)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21
InChIInChI=1S/C17H19N7O2.2C2H6/c1-5-24-11(17(25)26)7-10-14-13(18-8-22(14)3)15(20-16(10)24)19-12-6-9(2)23(4)21-12;2*1-2/h6-8H,5H2,1-4H3,(H,25,26)(H,19,20,21);2*1-2H3
InChIKeyHUZZMYHZPHXXDP-UHFFFAOYSA-N
XLogP4.48
TPSA102.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylic acid;ethane with MolForge

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Related Compounds

Bms-911543
CID 50922691
4-[[8-[1-(2-Methylpropyl)-1H-pyrazol-4-yl][1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198979
4-[[8-(1-Propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198994
4-[[8-(1-Cyclopentylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199142
4-[[8-(1-Cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199165
4-[(3-Phenyltriazolo[4,5-d]pyrimidin-5-yl)amino]benzoic acid
CID 44448320
N,N-dicyclopropyl-6-ethyl-4-(1-ethyl-5-methyl-1H-pyrazol-3-ylamino)-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
CID 58180623
US10214537, Example 13
CID 132210105
4-Methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaene-11-carboxylic acid
CID 157037585
4-Methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid
CID 157037619
N,N-dicyclopropyl-7-[(2,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxamide
CID 122191625
4-Methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
CID 135914622

Frequently Asked Questions

What is the IUPAC name of 7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylic acid;ethane?
The IUPAC name of 7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylic acid;ethane (CID 144800685) is 7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylic acid;ethane.
What is the SMILES notation for 7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylic acid;ethane?
The canonical SMILES for 7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylic acid;ethane is CC.CC.CCn1c(C(=O)O)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21.
What is the InChIKey of 7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylic acid;ethane?
The InChIKey is HUZZMYHZPHXXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2.2C2H6/c1-5-24-11(17(25)26)7-10-14-13(18-8-22(14)3)15(20-16(10)24)19-12-6-9(2)23(4)21-12;2*1-2/h6-8H,5H2,1-4H3,(H,25,26)(H,19,20,21);2*1-2H3.
What are the key properties of 7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylic acid;ethane?
7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylic acid;ethane has a molecular weight of 413.53 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-11-carboxylic acid;ethane is sourced from PubChem (CID 144800685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).