(2,3-dichlorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone

C21H22Cl2N6O — CID 68678438

IUPAC(2,3-dichlorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCc1cc(Nc2cccc(CN3CCN(C(=O)c4cccc(Cl)c4Cl)CC3)n2)n[nH]1
InChIInChI=1S/C21H22Cl2N6O/c1-14-12-19(27-26-14)25-18-7-2-4-15(24-18)13-28-8-10-29(11-9-28)21(30)16-5-3-6-17(22)20(16)23/h2-7,12H,8-11,13H2,1H3,(H2,24,25,26,27)
InChIKeyXWOOUNNTAQEEMT-UHFFFAOYSA-N
MW445.35 g/mol
LogP4.12
Rot. Bonds5

About (2,3-dichlorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone

(2,3-dichlorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 68678438) has the molecular formula C21H22Cl2N6O and a molecular weight of 445.35 g/mol. Its IUPAC name is (2,3-dichlorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dichlorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID68678438
Molecular FormulaC21H22Cl2N6O
Molecular Weight445.35 g/mol
Exact Mass444.12
IUPAC Name(2,3-dichlorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCc1cc(Nc2cccc(CN3CCN(C(=O)c4cccc(Cl)c4Cl)CC3)n2)n[nH]1
InChIInChI=1S/C21H22Cl2N6O/c1-14-12-19(27-26-14)25-18-7-2-4-15(24-18)13-28-8-10-29(11-9-28)21(30)16-5-3-6-17(22)20(16)23/h2-7,12H,8-11,13H2,1H3,(H2,24,25,26,27)
InChIKeyXWOOUNNTAQEEMT-UHFFFAOYSA-N
XLogP4.12
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (2,3-dichlorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone (CID 68678438) is (2,3-dichlorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dichlorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,3-dichlorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone is Cc1cc(Nc2cccc(CN3CCN(C(=O)c4cccc(Cl)c4Cl)CC3)n2)n[nH]1.
What is the InChIKey of (2,3-dichlorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is XWOOUNNTAQEEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N6O/c1-14-12-19(27-26-14)25-18-7-2-4-15(24-18)13-28-8-10-29(11-9-28)21(30)16-5-3-6-17(22)20(16)23/h2-7,12H,8-11,13H2,1H3,(H2,24,25,26,27).
What are the key properties of (2,3-dichlorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
(2,3-dichlorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 445.35 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 68678438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).