2-[4-[[4-[2-[benzyl(2-hydroxyethyl)amino]acetyl]pyrazol-1-yl]methyl]phenyl]-1-(1-benzylpyrazol-4-yl)ethanone

C33H33N5O3 — CID 166122307

IUPAC2-[4-[[4-[2-[benzyl(2-hydroxyethyl)amino]acetyl]pyrazol-1-yl]methyl]phenyl]-1-(1-benzylpyrazol-4-yl)ethanone
SMILESO=C(Cc1ccc(Cn2cc(C(=O)CN(CCO)Cc3ccccc3)cn2)cc1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C33H33N5O3/c39-16-15-36(20-27-7-3-1-4-8-27)25-33(41)31-19-35-38(24-31)22-29-13-11-26(12-14-29)17-32(40)30-18-34-37(23-30)21-28-9-5-2-6-10-28/h1-14,18-19,23-24,39H,15-17,20-22,25H2
InChIKeyOJAPWISJGSHUIB-UHFFFAOYSA-N
MW547.66 g/mol
LogP4.28
Rot. Bonds14

About 2-[4-[[4-[2-[benzyl(2-hydroxyethyl)amino]acetyl]pyrazol-1-yl]methyl]phenyl]-1-(1-benzylpyrazol-4-yl)ethanone

2-[4-[[4-[2-[benzyl(2-hydroxyethyl)amino]acetyl]pyrazol-1-yl]methyl]phenyl]-1-(1-benzylpyrazol-4-yl)ethanone (PubChem CID 166122307) has the molecular formula C33H33N5O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-[4-[[4-[2-[benzyl(2-hydroxyethyl)amino]acetyl]pyrazol-1-yl]methyl]phenyl]-1-(1-benzylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[4-[2-[benzyl(2-hydroxyethyl)amino]acetyl]pyrazol-1-yl]methyl]phenyl]-1-(1-benzylpyrazol-4-yl)ethanone
PubChem CID166122307
Molecular FormulaC33H33N5O3
Molecular Weight547.66 g/mol
Exact Mass547.26
IUPAC Name2-[4-[[4-[2-[benzyl(2-hydroxyethyl)amino]acetyl]pyrazol-1-yl]methyl]phenyl]-1-(1-benzylpyrazol-4-yl)ethanone
SMILESO=C(Cc1ccc(Cn2cc(C(=O)CN(CCO)Cc3ccccc3)cn2)cc1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C33H33N5O3/c39-16-15-36(20-27-7-3-1-4-8-27)25-33(41)31-19-35-38(24-31)22-29-13-11-26(12-14-29)17-32(40)30-18-34-37(23-30)21-28-9-5-2-6-10-28/h1-14,18-19,23-24,39H,15-17,20-22,25H2
InChIKeyOJAPWISJGSHUIB-UHFFFAOYSA-N
XLogP4.28
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[benzyl(2-hydroxyethyl)amino]-1-(1-methylpyrazol-4-yl)ethanone
CID 170711377
3-[(1-benzylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]propanoic acid
CID 119139161
1-benzyl-N-[[4-(diethylaminomethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 24504538
2-[benzyl(2-hydroxyethyl)amino]-1-(4-fluorophenyl)ethanone
CID 62114939
2-[(1-benzylpyrazol-4-yl)methyl-(3-chloroprop-2-enyl)amino]ethanol
CID 111488919
1-benzyl-N-ethyl-N-methylpyrazole-4-carboxamide
CID 86926836
1-(1-benzylpyrazol-4-yl)-2-dimethoxyphosphorylethanone;ethane
CID 142205917
1-benzylpyrazole-4-carbohydrazide
CID 83386286
1-benzyl-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]pyrazole-4-carboxamide
CID 74247387
1-benzyl-N-[[3-(diethylaminomethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 155945718
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 55110396
1-[benzyl(2-hydroxyethyl)amino]propan-2-one
CID 20674857

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2-[benzyl(2-hydroxyethyl)amino]acetyl]pyrazol-1-yl]methyl]phenyl]-1-(1-benzylpyrazol-4-yl)ethanone?
The IUPAC name of 2-[4-[[4-[2-[benzyl(2-hydroxyethyl)amino]acetyl]pyrazol-1-yl]methyl]phenyl]-1-(1-benzylpyrazol-4-yl)ethanone (CID 166122307) is 2-[4-[[4-[2-[benzyl(2-hydroxyethyl)amino]acetyl]pyrazol-1-yl]methyl]phenyl]-1-(1-benzylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-[4-[[4-[2-[benzyl(2-hydroxyethyl)amino]acetyl]pyrazol-1-yl]methyl]phenyl]-1-(1-benzylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-[4-[[4-[2-[benzyl(2-hydroxyethyl)amino]acetyl]pyrazol-1-yl]methyl]phenyl]-1-(1-benzylpyrazol-4-yl)ethanone is O=C(Cc1ccc(Cn2cc(C(=O)CN(CCO)Cc3ccccc3)cn2)cc1)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 2-[4-[[4-[2-[benzyl(2-hydroxyethyl)amino]acetyl]pyrazol-1-yl]methyl]phenyl]-1-(1-benzylpyrazol-4-yl)ethanone?
The InChIKey is OJAPWISJGSHUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O3/c39-16-15-36(20-27-7-3-1-4-8-27)25-33(41)31-19-35-38(24-31)22-29-13-11-26(12-14-29)17-32(40)30-18-34-37(23-30)21-28-9-5-2-6-10-28/h1-14,18-19,23-24,39H,15-17,20-22,25H2.
What are the key properties of 2-[4-[[4-[2-[benzyl(2-hydroxyethyl)amino]acetyl]pyrazol-1-yl]methyl]phenyl]-1-(1-benzylpyrazol-4-yl)ethanone?
2-[4-[[4-[2-[benzyl(2-hydroxyethyl)amino]acetyl]pyrazol-1-yl]methyl]phenyl]-1-(1-benzylpyrazol-4-yl)ethanone has a molecular weight of 547.66 g/mol, XLogP of 4.28, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[2-[benzyl(2-hydroxyethyl)amino]acetyl]pyrazol-1-yl]methyl]phenyl]-1-(1-benzylpyrazol-4-yl)ethanone is sourced from PubChem (CID 166122307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).