N-[5-methyl-1-[(2-phenylphenyl)methyl]pyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride

C27H27ClN4O — CID 68542738

IUPACN-[5-methyl-1-[(2-phenylphenyl)methyl]pyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
SMILESCc1cc(NC(=O)c2ccc3c(c2)CCNC3)nn1Cc1ccccc1-c1ccccc1.Cl
InChIInChI=1S/C27H26N4O.ClH/c1-19-15-26(29-27(32)22-11-12-23-17-28-14-13-21(23)16-22)30-31(19)18-24-9-5-6-10-25(24)20-7-3-2-4-8-20;/h2-12,15-16,28H,13-14,17-18H2,1H3,(H,29,30,32);1H
InChIKeyTXDGFAWVMPUKJL-UHFFFAOYSA-N
MW458.99 g/mol
LogP5.23
Rot. Bonds5

About N-[5-methyl-1-[(2-phenylphenyl)methyl]pyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride

N-[5-methyl-1-[(2-phenylphenyl)methyl]pyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride (PubChem CID 68542738) has the molecular formula C27H27ClN4O and a molecular weight of 458.99 g/mol. Its IUPAC name is N-[5-methyl-1-[(2-phenylphenyl)methyl]pyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[5-methyl-1-[(2-phenylphenyl)methyl]pyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
PubChem CID68542738
Molecular FormulaC27H27ClN4O
Molecular Weight458.99 g/mol
Exact Mass458.19
IUPAC NameN-[5-methyl-1-[(2-phenylphenyl)methyl]pyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
SMILESCc1cc(NC(=O)c2ccc3c(c2)CCNC3)nn1Cc1ccccc1-c1ccccc1.Cl
InChIInChI=1S/C27H26N4O.ClH/c1-19-15-26(29-27(32)22-11-12-23-17-28-14-13-21(23)16-22)30-31(19)18-24-9-5-6-10-25(24)20-7-3-2-4-8-20;/h2-12,15-16,28H,13-14,17-18H2,1H3,(H,29,30,32);1H
InChIKeyTXDGFAWVMPUKJL-UHFFFAOYSA-N
XLogP5.23
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[[2-(3-chlorophenyl)phenyl]methyl]-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68542148
N-[1-(iodomethyl)-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 143697896
5-methyl-1-[(2-phenylphenyl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide
CID 25147791
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methylbenzamide
CID 19335243
2-[1-[(3-aminophenyl)methyl]-5-methylpyrazol-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone
CID 159480061
N-[1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 135209383
N-[1-(pyridin-3-ylmethyl)imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 135209382
N-[5-[(2-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 87645555
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide
CID 19335373
N-(2-benzyl-3,4-dihydropyrazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 71089168
N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 19337445
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 24898379

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-1-[(2-phenylphenyl)methyl]pyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride?
The IUPAC name of N-[5-methyl-1-[(2-phenylphenyl)methyl]pyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride (CID 68542738) is N-[5-methyl-1-[(2-phenylphenyl)methyl]pyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride.
What is the SMILES notation for N-[5-methyl-1-[(2-phenylphenyl)methyl]pyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride?
The canonical SMILES for N-[5-methyl-1-[(2-phenylphenyl)methyl]pyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride is Cc1cc(NC(=O)c2ccc3c(c2)CCNC3)nn1Cc1ccccc1-c1ccccc1.Cl.
What is the InChIKey of N-[5-methyl-1-[(2-phenylphenyl)methyl]pyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride?
The InChIKey is TXDGFAWVMPUKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O.ClH/c1-19-15-26(29-27(32)22-11-12-23-17-28-14-13-21(23)16-22)30-31(19)18-24-9-5-6-10-25(24)20-7-3-2-4-8-20;/h2-12,15-16,28H,13-14,17-18H2,1H3,(H,29,30,32);1H.
What are the key properties of N-[5-methyl-1-[(2-phenylphenyl)methyl]pyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride?
N-[5-methyl-1-[(2-phenylphenyl)methyl]pyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride has a molecular weight of 458.99 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-1-[(2-phenylphenyl)methyl]pyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride is sourced from PubChem (CID 68542738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).