[(1R)-1-(2,4-dichlorophenyl)ethyl] 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate

C24H24Cl2N6O2 — CID 176509583

IUPAC[(1R)-1-(2,4-dichlorophenyl)ethyl] 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
SMILESC[C@@H](OC(=O)N1CCN(c2cnn3cc(-c4cnn(C)c4)ccc23)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H24Cl2N6O2/c1-16(20-5-4-19(25)11-21(20)26)34-24(33)31-9-7-30(8-10-31)23-13-28-32-15-17(3-6-22(23)32)18-12-27-29(2)14-18/h3-6,11-16H,7-10H2,1-2H3/t16-/m1/s1
InChIKeyMPXXKJDNYCKFPK-MRXNPFEDSA-N
MW499.40 g/mol
LogP5.06
Rot. Bonds4

About [(1R)-1-(2,4-dichlorophenyl)ethyl] 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate

[(1R)-1-(2,4-dichlorophenyl)ethyl] 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate (PubChem CID 176509583) has the molecular formula C24H24Cl2N6O2 and a molecular weight of 499.40 g/mol. Its IUPAC name is [(1R)-1-(2,4-dichlorophenyl)ethyl] 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(2,4-dichlorophenyl)ethyl] 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
PubChem CID176509583
Molecular FormulaC24H24Cl2N6O2
Molecular Weight499.40 g/mol
Exact Mass498.13
IUPAC Name[(1R)-1-(2,4-dichlorophenyl)ethyl] 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
SMILESC[C@@H](OC(=O)N1CCN(c2cnn3cc(-c4cnn(C)c4)ccc23)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H24Cl2N6O2/c1-16(20-5-4-19(25)11-21(20)26)34-24(33)31-9-7-30(8-10-31)23-13-28-32-15-17(3-6-22(23)32)18-12-27-29(2)14-18/h3-6,11-16H,7-10H2,1-2H3/t16-/m1/s1
InChIKeyMPXXKJDNYCKFPK-MRXNPFEDSA-N
XLogP5.06
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.40
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,4-dichlorophenyl)ethyl] 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate?
The IUPAC name of [(1R)-1-(2,4-dichlorophenyl)ethyl] 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate (CID 176509583) is [(1R)-1-(2,4-dichlorophenyl)ethyl] 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for [(1R)-1-(2,4-dichlorophenyl)ethyl] 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for [(1R)-1-(2,4-dichlorophenyl)ethyl] 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate is C[C@@H](OC(=O)N1CCN(c2cnn3cc(-c4cnn(C)c4)ccc23)CC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(1R)-1-(2,4-dichlorophenyl)ethyl] 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate?
The InChIKey is MPXXKJDNYCKFPK-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H24Cl2N6O2/c1-16(20-5-4-19(25)11-21(20)26)34-24(33)31-9-7-30(8-10-31)23-13-28-32-15-17(3-6-22(23)32)18-12-27-29(2)14-18/h3-6,11-16H,7-10H2,1-2H3/t16-/m1/s1.
What are the key properties of [(1R)-1-(2,4-dichlorophenyl)ethyl] 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate?
[(1R)-1-(2,4-dichlorophenyl)ethyl] 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate has a molecular weight of 499.40 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,4-dichlorophenyl)ethyl] 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 176509583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).