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

C25H20Cl2N4O2 — CID 139474172

IUPAC1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](n2nc3ccncc3c2-c2ccc(Oc3cccc(Cl)c3Cl)cc2)C1
InChIInChI=1S/C25H20Cl2N4O2/c1-2-23(32)30-13-11-17(15-30)31-25(19-14-28-12-10-21(19)29-31)16-6-8-18(9-7-16)33-22-5-3-4-20(26)24(22)27/h2-10,12,14,17H,1,11,13,15H2/t17-/m0/s1
InChIKeyIWTLAWBVHAKVEZ-KRWDZBQOSA-N
MW479.37 g/mol
LogP6.16
Rot. Bonds5

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

1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 139474172) has the molecular formula C25H20Cl2N4O2 and a molecular weight of 479.37 g/mol. Its IUPAC name is 1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID139474172
Molecular FormulaC25H20Cl2N4O2
Molecular Weight479.37 g/mol
Exact Mass478.10
IUPAC Name1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](n2nc3ccncc3c2-c2ccc(Oc3cccc(Cl)c3Cl)cc2)C1
InChIInChI=1S/C25H20Cl2N4O2/c1-2-23(32)30-13-11-17(15-30)31-25(19-14-28-12-10-21(19)29-31)16-6-8-18(9-7-16)33-22-5-3-4-20(26)24(22)27/h2-10,12,14,17H,1,11,13,15H2/t17-/m0/s1
InChIKeyIWTLAWBVHAKVEZ-KRWDZBQOSA-N
XLogP6.16
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.37
LogP ≤ 56.16
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]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one (CID 139474172) is 1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-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]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[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]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is IWTLAWBVHAKVEZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H20Cl2N4O2/c1-2-23(32)30-13-11-17(15-30)31-25(19-14-28-12-10-21(19)29-31)16-6-8-18(9-7-16)33-22-5-3-4-20(26)24(22)27/h2-10,12,14,17H,1,11,13,15H2/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[3-[4-(2,3-dichlorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 479.37 g/mol, XLogP of 6.16, 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]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139474172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).