5-(cyanomethyl)-N-[1-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C21H25N5O — CID 126838687

IUPAC5-(cyanomethyl)-N-[1-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cc(NC(=O)N2CCc3c(CC#N)cccc3C2)nn1C(C)C1CC1
InChIInChI=1S/C21H25N5O/c1-14-12-20(24-26(14)15(2)16-6-7-16)23-21(27)25-11-9-19-17(8-10-22)4-3-5-18(19)13-25/h3-5,12,15-16H,6-9,11,13H2,1-2H3,(H,23,24,27)
InChIKeyVGSSUBNYVQMBCZ-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.82
Rot. Bonds4

About 5-(cyanomethyl)-N-[1-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

5-(cyanomethyl)-N-[1-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 126838687) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 5-(cyanomethyl)-N-[1-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5-(cyanomethyl)-N-[1-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID126838687
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name5-(cyanomethyl)-N-[1-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1cc(NC(=O)N2CCc3c(CC#N)cccc3C2)nn1C(C)C1CC1
InChIInChI=1S/C21H25N5O/c1-14-12-20(24-26(14)15(2)16-6-7-16)23-21(27)25-11-9-19-17(8-10-22)4-3-5-18(19)13-25/h3-5,12,15-16H,6-9,11,13H2,1-2H3,(H,23,24,27)
InChIKeyVGSSUBNYVQMBCZ-UHFFFAOYSA-N
XLogP3.82
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-2-(methanesulfonamidomethyl)morpholine-4-carboxamide
CID 166343196
3-[[1-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]carbamoylamino]propanoic acid
CID 122089514
N-[1-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-2-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-2-oxoacetamide
CID 154862929
1-[(1-butan-2-yl-5-methylpyrazol-3-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102744
4-cyano-N-[2-[(1R)-1-cyclopropylethyl]-5-methylpyrazol-3-yl]piperidine-1-carboxamide
CID 125174594
2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-8-yl)acetonitrile
CID 84783564
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 100686925
5-bromo-N-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 170835790
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667
5-acetamido-N-(cyclopentylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 47065964
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
8-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 157342036

Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethyl)-N-[1-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5-(cyanomethyl)-N-[1-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 126838687) is 5-(cyanomethyl)-N-[1-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5-(cyanomethyl)-N-[1-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5-(cyanomethyl)-N-[1-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1cc(NC(=O)N2CCc3c(CC#N)cccc3C2)nn1C(C)C1CC1.
What is the InChIKey of 5-(cyanomethyl)-N-[1-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is VGSSUBNYVQMBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-14-12-20(24-26(14)15(2)16-6-7-16)23-21(27)25-11-9-19-17(8-10-22)4-3-5-18(19)13-25/h3-5,12,15-16H,6-9,11,13H2,1-2H3,(H,23,24,27).
What are the key properties of 5-(cyanomethyl)-N-[1-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5-(cyanomethyl)-N-[1-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 363.47 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyanomethyl)-N-[1-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 126838687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).