[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone

C21H20Cl2N4O — CID 19514998

IUPAC[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H20Cl2N4O/c22-17-6-4-16(5-7-17)19-13-20(25-24-19)21(28)27-10-8-26(9-11-27)14-15-2-1-3-18(23)12-15/h1-7,12-13H,8-11,14H2,(H,24,25)
InChIKeyAWRLYRDULUSARB-UHFFFAOYSA-N
MW415.32 g/mol
LogP4.34
Rot. Bonds4

About [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 19514998) has the molecular formula C21H20Cl2N4O and a molecular weight of 415.32 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
PubChem CID19514998
Molecular FormulaC21H20Cl2N4O
Molecular Weight415.32 g/mol
Exact Mass414.10
IUPAC Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H20Cl2N4O/c22-17-6-4-16(5-7-17)19-13-20(25-24-19)21(28)27-10-8-26(9-11-27)14-15-2-1-3-18(23)12-15/h1-7,12-13H,8-11,14H2,(H,24,25)
InChIKeyAWRLYRDULUSARB-UHFFFAOYSA-N
XLogP4.34
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515188
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19514994
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515115
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19515001
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19515009
[3-(4-methylphenyl)-1H-pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19515077
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515043
[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19515045
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515184
azepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 46920429
[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95607033
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone (CID 19514998) is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone is O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is AWRLYRDULUSARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O/c22-17-6-4-16(5-7-17)19-13-20(25-24-19)21(28)27-10-8-26(9-11-27)14-15-2-1-3-18(23)12-15/h1-7,12-13H,8-11,14H2,(H,24,25).
What are the key properties of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone?
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 415.32 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 19514998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).