1-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride

C28H30Cl3N5O2 — CID 158920307

IUPAC1-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride
SMILESCc1cc(N2CCN(Cc3ccccn3)CC2=O)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C28H28ClN5O2.2ClH/c1-21-15-27(33-14-13-32(19-28(33)35)18-25-9-5-6-12-30-25)31-34(21)17-23-16-24(29)10-11-26(23)36-20-22-7-3-2-4-8-22;;/h2-12,15-16H,13-14,17-20H2,1H3;2*1H
InChIKeyVUOLFRLIOBSACD-UHFFFAOYSA-N
MW574.94 g/mol
LogP5.56
Rot. Bonds8

About 1-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride

1-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride (PubChem CID 158920307) has the molecular formula C28H30Cl3N5O2 and a molecular weight of 574.94 g/mol. Its IUPAC name is 1-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride.

Molecular Properties

Compound Name1-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride
PubChem CID158920307
Molecular FormulaC28H30Cl3N5O2
Molecular Weight574.94 g/mol
Exact Mass573.15
IUPAC Name1-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride
SMILESCc1cc(N2CCN(Cc3ccccn3)CC2=O)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C28H28ClN5O2.2ClH/c1-21-15-27(33-14-13-32(19-28(33)35)18-25-9-5-6-12-30-25)31-34(21)17-23-16-24(29)10-11-26(23)36-20-22-7-3-2-4-8-22;;/h2-12,15-16H,13-14,17-20H2,1H3;2*1H
InChIKeyVUOLFRLIOBSACD-UHFFFAOYSA-N
XLogP5.56
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.94
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride
CID 87619088
1-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(quinolin-8-ylmethyl)piperazin-2-one;dihydrochloride
CID 68908997
3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride
CID 68910714
N-[1-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-2-pyridin-2-ylacetamide
CID 11963181
N-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide
CID 140539404
tert-butyl-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methyl]carbamic acid
CID 68910317
2-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-5-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-b]pyrazine;hydrochloride
CID 160546904
[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid
CID 68909012
1-benzyl-4-(pyridin-2-ylmethyl)piperazin-2-one
CID 154580851
N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide
CID 11963140
1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 86688727
1-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole
CID 141319425

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride?
The IUPAC name of 1-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride (CID 158920307) is 1-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride.
What is the SMILES notation for 1-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride?
The canonical SMILES for 1-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride is Cc1cc(N2CCN(Cc3ccccn3)CC2=O)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl.Cl.
What is the InChIKey of 1-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride?
The InChIKey is VUOLFRLIOBSACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O2.2ClH/c1-21-15-27(33-14-13-32(19-28(33)35)18-25-9-5-6-12-30-25)31-34(21)17-23-16-24(29)10-11-26(23)36-20-22-7-3-2-4-8-22;;/h2-12,15-16H,13-14,17-20H2,1H3;2*1H.
What are the key properties of 1-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride?
1-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride has a molecular weight of 574.94 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride is sourced from PubChem (CID 158920307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).