2-[3,5-dimethyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)pyrazol-1-yl]acetonitrile

C18H22N4 — CID 167963371

IUPAC2-[3,5-dimethyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)pyrazol-1-yl]acetonitrile
SMILESCc1nn(CC#N)c(C)c1NC1CCCCc2ccccc21
InChIInChI=1S/C18H22N4/c1-13-18(14(2)22(21-13)12-11-19)20-17-10-6-4-8-15-7-3-5-9-16(15)17/h3,5,7,9,17,20H,4,6,8,10,12H2,1-2H3
InChIKeyXPWYUVBHWIGVJZ-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.90
Rot. Bonds3

About 2-[3,5-dimethyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)pyrazol-1-yl]acetonitrile

2-[3,5-dimethyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)pyrazol-1-yl]acetonitrile (PubChem CID 167963371) has the molecular formula C18H22N4 and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)pyrazol-1-yl]acetonitrile
PubChem CID167963371
Molecular FormulaC18H22N4
Molecular Weight294.40 g/mol
Exact Mass294.18
IUPAC Name2-[3,5-dimethyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)pyrazol-1-yl]acetonitrile
SMILESCc1nn(CC#N)c(C)c1NC1CCCCc2ccccc21
InChIInChI=1S/C18H22N4/c1-13-18(14(2)22(21-13)12-11-19)20-17-10-6-4-8-15-7-3-5-9-16(15)17/h3,5,7,9,17,20H,4,6,8,10,12H2,1-2H3
InChIKeyXPWYUVBHWIGVJZ-UHFFFAOYSA-N
XLogP3.90
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1,3,5-trimethyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrazol-4-amine
CID 43204439
2-[4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)amino]-3,5-dimethylpyrazol-1-yl]acetonitrile
CID 167955932
1,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrazole-4-carbonitrile
CID 63756476
N-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63448599
2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzene-1,3-dicarbonitrile
CID 133498362
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
N-(2-ethyl-6-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63448457
3,5-dimethyl-1-[(4-methylphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide
CID 42978287
N-(2,4,6-tribromophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63425782
1-benzyl-3,5-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide
CID 4879142
1-benzyl-3,5-dimethyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazole-4-carboxamide
CID 2505985
2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine
CID 62784380

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[3,5-dimethyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)pyrazol-1-yl]acetonitrile (CID 167963371) is 2-[3,5-dimethyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3,5-dimethyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[3,5-dimethyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)pyrazol-1-yl]acetonitrile is Cc1nn(CC#N)c(C)c1NC1CCCCc2ccccc21.
What is the InChIKey of 2-[3,5-dimethyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)pyrazol-1-yl]acetonitrile?
The InChIKey is XPWYUVBHWIGVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4/c1-13-18(14(2)22(21-13)12-11-19)20-17-10-6-4-8-15-7-3-5-9-16(15)17/h3,5,7,9,17,20H,4,6,8,10,12H2,1-2H3.
What are the key properties of 2-[3,5-dimethyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)pyrazol-1-yl]acetonitrile?
2-[3,5-dimethyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)pyrazol-1-yl]acetonitrile has a molecular weight of 294.40 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 167963371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).