1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]piperidin-1-yl]prop-2-en-1-one

C26H22Cl2N4O2 — CID 139473914

IUPAC1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](n2nc3ccncc3c2-c2ccc(Oc3cccc(Cl)c3Cl)cc2)C1
InChIInChI=1S/C26H22Cl2N4O2/c1-2-24(33)31-14-4-5-18(16-31)32-26(20-15-29-13-12-22(20)30-32)17-8-10-19(11-9-17)34-23-7-3-6-21(27)25(23)28/h2-3,6-13,15,18H,1,4-5,14,16H2/t18-/m0/s1
InChIKeyVTDPLYLNDWONGX-SFHVURJKSA-N
MW493.39 g/mol
LogP6.55
Rot. Bonds5

About 1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 139473914) has the molecular formula C26H22Cl2N4O2 and a molecular weight of 493.39 g/mol. Its IUPAC name is 1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID139473914
Molecular FormulaC26H22Cl2N4O2
Molecular Weight493.39 g/mol
Exact Mass492.11
IUPAC Name1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](n2nc3ccncc3c2-c2ccc(Oc3cccc(Cl)c3Cl)cc2)C1
InChIInChI=1S/C26H22Cl2N4O2/c1-2-24(33)31-14-4-5-18(16-31)32-26(20-15-29-13-12-22(20)30-32)17-8-10-19(11-9-17)34-23-7-3-6-21(27)25(23)28/h2-3,6-13,15,18H,1,4-5,14,16H2/t18-/m0/s1
InChIKeyVTDPLYLNDWONGX-SFHVURJKSA-N
XLogP6.55
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]piperidin-1-yl]prop-2-en-1-one (CID 139473914) is 1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](n2nc3ccncc3c2-c2ccc(Oc3cccc(Cl)c3Cl)cc2)C1.
What is the InChIKey of 1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VTDPLYLNDWONGX-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22Cl2N4O2/c1-2-24(33)31-14-4-5-18(16-31)32-26(20-15-29-13-12-22(20)30-32)17-8-10-19(11-9-17)34-23-7-3-6-21(27)25(23)28/h2-3,6-13,15,18H,1,4-5,14,16H2/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 493.39 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139473914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).