[4-[(4-chloro-3-piperazin-1-ylphenyl)methyl]piperazin-1-yl]-(3-methylpyrazol-1-yl)methanone

C20H27ClN6O — CID 145315706

IUPAC[4-[(4-chloro-3-piperazin-1-ylphenyl)methyl]piperazin-1-yl]-(3-methylpyrazol-1-yl)methanone
SMILESCc1ccn(C(=O)N2CCN(Cc3ccc(Cl)c(N4CCNCC4)c3)CC2)n1
InChIInChI=1S/C20H27ClN6O/c1-16-4-7-27(23-16)20(28)26-12-10-24(11-13-26)15-17-2-3-18(21)19(14-17)25-8-5-22-6-9-25/h2-4,7,14,22H,5-6,8-13,15H2,1H3
InChIKeyPYYUXSGEAWMZJH-UHFFFAOYSA-N
MW402.93 g/mol
LogP2.04
Rot. Bonds3

About [4-[(4-chloro-3-piperazin-1-ylphenyl)methyl]piperazin-1-yl]-(3-methylpyrazol-1-yl)methanone

[4-[(4-chloro-3-piperazin-1-ylphenyl)methyl]piperazin-1-yl]-(3-methylpyrazol-1-yl)methanone (PubChem CID 145315706) has the molecular formula C20H27ClN6O and a molecular weight of 402.93 g/mol. Its IUPAC name is [4-[(4-chloro-3-piperazin-1-ylphenyl)methyl]piperazin-1-yl]-(3-methylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name[4-[(4-chloro-3-piperazin-1-ylphenyl)methyl]piperazin-1-yl]-(3-methylpyrazol-1-yl)methanone
PubChem CID145315706
Molecular FormulaC20H27ClN6O
Molecular Weight402.93 g/mol
Exact Mass402.19
IUPAC Name[4-[(4-chloro-3-piperazin-1-ylphenyl)methyl]piperazin-1-yl]-(3-methylpyrazol-1-yl)methanone
SMILESCc1ccn(C(=O)N2CCN(Cc3ccc(Cl)c(N4CCNCC4)c3)CC2)n1
InChIInChI=1S/C20H27ClN6O/c1-16-4-7-27(23-16)20(28)26-12-10-24(11-13-26)15-17-2-3-18(21)19(14-17)25-8-5-22-6-9-25/h2-4,7,14,22H,5-6,8-13,15H2,1H3
InChIKeyPYYUXSGEAWMZJH-UHFFFAOYSA-N
XLogP2.04
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-[[4-chloro-3-(4-cyanopiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483120
N-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 158059799
N-[1-[4-[[4-chloro-3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142482933
[4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315789
1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
CID 135388194
N-[1-[4-[[3-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413346
1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
1-[1-[4-[(4-chloro-3-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone
CID 157219149
N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 146517729
1-[(4-fluoro-3-piperazin-1-ylphenyl)methyl]-4-methylpiperazine
CID 84753167
N-[1-[(3R)-4-[[4-chloro-3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483107
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone
CID 130187615

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-3-piperazin-1-ylphenyl)methyl]piperazin-1-yl]-(3-methylpyrazol-1-yl)methanone?
The IUPAC name of [4-[(4-chloro-3-piperazin-1-ylphenyl)methyl]piperazin-1-yl]-(3-methylpyrazol-1-yl)methanone (CID 145315706) is [4-[(4-chloro-3-piperazin-1-ylphenyl)methyl]piperazin-1-yl]-(3-methylpyrazol-1-yl)methanone.
What is the SMILES notation for [4-[(4-chloro-3-piperazin-1-ylphenyl)methyl]piperazin-1-yl]-(3-methylpyrazol-1-yl)methanone?
The canonical SMILES for [4-[(4-chloro-3-piperazin-1-ylphenyl)methyl]piperazin-1-yl]-(3-methylpyrazol-1-yl)methanone is Cc1ccn(C(=O)N2CCN(Cc3ccc(Cl)c(N4CCNCC4)c3)CC2)n1.
What is the InChIKey of [4-[(4-chloro-3-piperazin-1-ylphenyl)methyl]piperazin-1-yl]-(3-methylpyrazol-1-yl)methanone?
The InChIKey is PYYUXSGEAWMZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O/c1-16-4-7-27(23-16)20(28)26-12-10-24(11-13-26)15-17-2-3-18(21)19(14-17)25-8-5-22-6-9-25/h2-4,7,14,22H,5-6,8-13,15H2,1H3.
What are the key properties of [4-[(4-chloro-3-piperazin-1-ylphenyl)methyl]piperazin-1-yl]-(3-methylpyrazol-1-yl)methanone?
[4-[(4-chloro-3-piperazin-1-ylphenyl)methyl]piperazin-1-yl]-(3-methylpyrazol-1-yl)methanone has a molecular weight of 402.93 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-3-piperazin-1-ylphenyl)methyl]piperazin-1-yl]-(3-methylpyrazol-1-yl)methanone is sourced from PubChem (CID 145315706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).