4-bromo-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide

C34H29BrN4O3 — CID 44570084

IUPAC4-bromo-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
SMILESCc1c(Br)c(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CO
InChIInChI=1S/C34H29BrN4O3/c1-23-31(35)32(34(42)38(26-14-4-2-5-15-26)27-16-6-3-7-17-27)36-39(23)30-19-11-10-18-29(30)33(41)37-21-25-13-9-8-12-24(25)20-28(37)22-40/h2-19,28,40H,20-22H2,1H3/t28-/m0/s1
InChIKeyWMVUQWDTVUNQBN-NDEPHWFRSA-N
MW621.54 g/mol
LogP6.48
Rot. Bonds6

About 4-bromo-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide

4-bromo-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide (PubChem CID 44570084) has the molecular formula C34H29BrN4O3 and a molecular weight of 621.54 g/mol. Its IUPAC name is 4-bromo-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
PubChem CID44570084
Molecular FormulaC34H29BrN4O3
Molecular Weight621.54 g/mol
Exact Mass620.14
IUPAC Name4-bromo-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
SMILESCc1c(Br)c(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CO
InChIInChI=1S/C34H29BrN4O3/c1-23-31(35)32(34(42)38(26-14-4-2-5-15-26)27-16-6-3-7-17-27)36-39(23)30-19-11-10-18-29(30)33(41)37-21-25-13-9-8-12-24(25)20-28(37)22-40/h2-19,28,40H,20-22H2,1H3/t28-/m0/s1
InChIKeyWMVUQWDTVUNQBN-NDEPHWFRSA-N
XLogP6.48
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.54
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide (CID 44570084) is 4-bromo-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide is Cc1c(Br)c(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CO.
What is the InChIKey of 4-bromo-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The InChIKey is WMVUQWDTVUNQBN-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H29BrN4O3/c1-23-31(35)32(34(42)38(26-14-4-2-5-15-26)27-16-6-3-7-17-27)36-39(23)30-19-11-10-18-29(30)33(41)37-21-25-13-9-8-12-24(25)20-28(37)22-40/h2-19,28,40H,20-22H2,1H3/t28-/m0/s1.
What are the key properties of 4-bromo-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
4-bromo-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide has a molecular weight of 621.54 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide is sourced from PubChem (CID 44570084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).