2-[3-(aminomethyl)-4-chloro-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone

C18H23Cl2N5O2 — CID 71560163

IUPAC2-[3-(aminomethyl)-4-chloro-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(CN)c(Cl)c3C)CC2)ccc1Cl
InChIInChI=1S/C18H23Cl2N5O2/c1-12-18(20)15(10-21)22-25(12)11-17(26)24-7-5-23(6-8-24)13-3-4-14(19)16(9-13)27-2/h3-4,9H,5-8,10-11,21H2,1-2H3
InChIKeyNFDPIZLOMFJWTL-UHFFFAOYSA-N
MW412.32 g/mol
LogP2.31
Rot. Bonds5

About 2-[3-(aminomethyl)-4-chloro-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone

2-[3-(aminomethyl)-4-chloro-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 71560163) has the molecular formula C18H23Cl2N5O2 and a molecular weight of 412.32 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-chloro-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-chloro-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID71560163
Molecular FormulaC18H23Cl2N5O2
Molecular Weight412.32 g/mol
Exact Mass411.12
IUPAC Name2-[3-(aminomethyl)-4-chloro-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(CN)c(Cl)c3C)CC2)ccc1Cl
InChIInChI=1S/C18H23Cl2N5O2/c1-12-18(20)15(10-21)22-25(12)11-17(26)24-7-5-23(6-8-24)13-3-4-14(19)16(9-13)27-2/h3-4,9H,5-8,10-11,21H2,1-2H3
InChIKeyNFDPIZLOMFJWTL-UHFFFAOYSA-N
XLogP2.31
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-chloro-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(aminomethyl)-4-chloro-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone (CID 71560163) is 2-[3-(aminomethyl)-4-chloro-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(aminomethyl)-4-chloro-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(aminomethyl)-4-chloro-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(CN)c(Cl)c3C)CC2)ccc1Cl.
What is the InChIKey of 2-[3-(aminomethyl)-4-chloro-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is NFDPIZLOMFJWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N5O2/c1-12-18(20)15(10-21)22-25(12)11-17(26)24-7-5-23(6-8-24)13-3-4-14(19)16(9-13)27-2/h3-4,9H,5-8,10-11,21H2,1-2H3.
What are the key properties of 2-[3-(aminomethyl)-4-chloro-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
2-[3-(aminomethyl)-4-chloro-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 412.32 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4-chloro-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71560163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).