2-[3,5-dimethyl-4-[[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]methyl]pyrazol-1-yl]ethanol

C19H27N3O — CID 95733883

IUPAC2-[3,5-dimethyl-4-[[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]methyl]pyrazol-1-yl]ethanol
SMILESCc1nn(CCO)c(C)c1CN[C@H]1CCCCc2ccccc21
InChIInChI=1S/C19H27N3O/c1-14-18(15(2)22(21-14)11-12-23)13-20-19-10-6-4-8-16-7-3-5-9-17(16)19/h3,5,7,9,19-20,23H,4,6,8,10-13H2,1-2H3/t19-/m0/s1
InChIKeyMALKNOHSLUTMSX-IBGZPJMESA-N
MW313.45 g/mol
LogP3.05
Rot. Bonds5

About 2-[3,5-dimethyl-4-[[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]methyl]pyrazol-1-yl]ethanol

2-[3,5-dimethyl-4-[[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]methyl]pyrazol-1-yl]ethanol (PubChem CID 95733883) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]methyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]methyl]pyrazol-1-yl]ethanol
PubChem CID95733883
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name2-[3,5-dimethyl-4-[[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]methyl]pyrazol-1-yl]ethanol
SMILESCc1nn(CCO)c(C)c1CN[C@H]1CCCCc2ccccc21
InChIInChI=1S/C19H27N3O/c1-14-18(15(2)22(21-14)11-12-23)13-20-19-10-6-4-8-16-7-3-5-9-17(16)19/h3,5,7,9,19-20,23H,4,6,8,10-13H2,1-2H3/t19-/m0/s1
InChIKeyMALKNOHSLUTMSX-IBGZPJMESA-N
XLogP3.05
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3,5-dimethyl-4-[[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]methyl]pyrazol-1-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

(1S)-N-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 95142484
1,3,5-trimethyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrazol-4-amine
CID 43204439
2-[3,5-dimethyl-4-[[(1-phenylpiperidin-3-yl)amino]methyl]pyrazol-1-yl]ethanol
CID 111382447
(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 94822388
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63280017
N-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43079139
2-[3,5-dimethyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)pyrazol-1-yl]acetonitrile
CID 167963371
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 55558860
2-[3,5-dimethyl-4-[[[(4S)-1-methyl-3,4-dihydro-2H-quinolin-4-yl]methylamino]methyl]pyrazol-1-yl]ethanol
CID 95582557
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 63279810
N-[(2-propylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 114554855
2-[3,5-dimethyl-4-[[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]methyl]pyrazol-1-yl]ethanol
CID 95582519

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]methyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[3,5-dimethyl-4-[[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]methyl]pyrazol-1-yl]ethanol (CID 95733883) is 2-[3,5-dimethyl-4-[[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]methyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[3,5-dimethyl-4-[[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]methyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[3,5-dimethyl-4-[[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]methyl]pyrazol-1-yl]ethanol is Cc1nn(CCO)c(C)c1CN[C@H]1CCCCc2ccccc21.
What is the InChIKey of 2-[3,5-dimethyl-4-[[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]methyl]pyrazol-1-yl]ethanol?
The InChIKey is MALKNOHSLUTMSX-IBGZPJMESA-N. The full InChI is InChI=1S/C19H27N3O/c1-14-18(15(2)22(21-14)11-12-23)13-20-19-10-6-4-8-16-7-3-5-9-17(16)19/h3,5,7,9,19-20,23H,4,6,8,10-13H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-[3,5-dimethyl-4-[[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]methyl]pyrazol-1-yl]ethanol?
2-[3,5-dimethyl-4-[[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]methyl]pyrazol-1-yl]ethanol has a molecular weight of 313.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]methyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 95733883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).