2-[4-chloro-3-(6-chloro-3-pyridinyl)-5-methylpyrazol-1-yl]-2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde

C23H24Cl3N5O2 — CID 87610095

IUPAC2-[4-chloro-3-(6-chloro-3-pyridinyl)-5-methylpyrazol-1-yl]-2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3nc(-c4ccc(Cl)nc4)c(Cl)c3C)[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C23H24Cl3N5O2/c1-14-12-29(17-5-6-18(24)19(10-17)33-3)8-9-30(14)21(13-32)31-15(2)22(26)23(28-31)16-4-7-20(25)27-11-16/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t14-,21?/m0/s1
InChIKeyZKNPHHSTEQVMBR-YXWRBFHGSA-N
MW508.84 g/mol
LogP5.13
Rot. Bonds6

About 2-[4-chloro-3-(6-chloro-3-pyridinyl)-5-methylpyrazol-1-yl]-2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde

2-[4-chloro-3-(6-chloro-3-pyridinyl)-5-methylpyrazol-1-yl]-2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde (PubChem CID 87610095) has the molecular formula C23H24Cl3N5O2 and a molecular weight of 508.84 g/mol. Its IUPAC name is 2-[4-chloro-3-(6-chloro-3-pyridinyl)-5-methylpyrazol-1-yl]-2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-chloro-3-(6-chloro-3-pyridinyl)-5-methylpyrazol-1-yl]-2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde
PubChem CID87610095
Molecular FormulaC23H24Cl3N5O2
Molecular Weight508.84 g/mol
Exact Mass507.10
IUPAC Name2-[4-chloro-3-(6-chloro-3-pyridinyl)-5-methylpyrazol-1-yl]-2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde
SMILESCOc1cc(N2CCN(C(C=O)n3nc(-c4ccc(Cl)nc4)c(Cl)c3C)[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C23H24Cl3N5O2/c1-14-12-29(17-5-6-18(24)19(10-17)33-3)8-9-30(14)21(13-32)31-15(2)22(26)23(28-31)16-4-7-20(25)27-11-16/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t14-,21?/m0/s1
InChIKeyZKNPHHSTEQVMBR-YXWRBFHGSA-N
XLogP5.13
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.84
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(6-chloro-3-pyridinyl)-5-methylpyrazol-1-yl]-2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-chloro-3-(6-chloro-3-pyridinyl)-5-methylpyrazol-1-yl]-2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde (CID 87610095) is 2-[4-chloro-3-(6-chloro-3-pyridinyl)-5-methylpyrazol-1-yl]-2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-chloro-3-(6-chloro-3-pyridinyl)-5-methylpyrazol-1-yl]-2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-chloro-3-(6-chloro-3-pyridinyl)-5-methylpyrazol-1-yl]-2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde is COc1cc(N2CCN(C(C=O)n3nc(-c4ccc(Cl)nc4)c(Cl)c3C)[C@@H](C)C2)ccc1Cl.
What is the InChIKey of 2-[4-chloro-3-(6-chloro-3-pyridinyl)-5-methylpyrazol-1-yl]-2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde?
The InChIKey is ZKNPHHSTEQVMBR-YXWRBFHGSA-N. The full InChI is InChI=1S/C23H24Cl3N5O2/c1-14-12-29(17-5-6-18(24)19(10-17)33-3)8-9-30(14)21(13-32)31-15(2)22(26)23(28-31)16-4-7-20(25)27-11-16/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t14-,21?/m0/s1.
What are the key properties of 2-[4-chloro-3-(6-chloro-3-pyridinyl)-5-methylpyrazol-1-yl]-2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde?
2-[4-chloro-3-(6-chloro-3-pyridinyl)-5-methylpyrazol-1-yl]-2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde has a molecular weight of 508.84 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(6-chloro-3-pyridinyl)-5-methylpyrazol-1-yl]-2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87610095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).