5-amino-3-[3-(4-chloro-3-methylphenoxy)phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide

C23H23ClN6O2 — CID 90136375

IUPAC5-amino-3-[3-(4-chloro-3-methylphenoxy)phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide
SMILESCc1cc(Oc2cccc(-c3nn(C4CCCN(C#N)C4)c(N)c3C(N)=O)c2)ccc1Cl
InChIInChI=1S/C23H23ClN6O2/c1-14-10-18(7-8-19(14)24)32-17-6-2-4-15(11-17)21-20(23(27)31)22(26)30(28-21)16-5-3-9-29(12-16)13-25/h2,4,6-8,10-11,16H,3,5,9,12,26H2,1H3,(H2,27,31)
InChIKeyOPNKGMPZCDSHBP-UHFFFAOYSA-N
MW450.93 g/mol
LogP4.10
Rot. Bonds5

About 5-amino-3-[3-(4-chloro-3-methylphenoxy)phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide

5-amino-3-[3-(4-chloro-3-methylphenoxy)phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide (PubChem CID 90136375) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is 5-amino-3-[3-(4-chloro-3-methylphenoxy)phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[3-(4-chloro-3-methylphenoxy)phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide
PubChem CID90136375
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC Name5-amino-3-[3-(4-chloro-3-methylphenoxy)phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide
SMILESCc1cc(Oc2cccc(-c3nn(C4CCCN(C#N)C4)c(N)c3C(N)=O)c2)ccc1Cl
InChIInChI=1S/C23H23ClN6O2/c1-14-10-18(7-8-19(14)24)32-17-6-2-4-15(11-17)21-20(23(27)31)22(26)30(28-21)16-5-3-9-29(12-16)13-25/h2,4,6-8,10-11,16H,3,5,9,12,26H2,1H3,(H2,27,31)
InChIKeyOPNKGMPZCDSHBP-UHFFFAOYSA-N
XLogP4.10
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
CID 74222427
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73774633
5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide
CID 74222426
5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 74222510
5-amino-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
CID 74222512
Btk inhibitor 2
CID 75204377
US10266513, Example 130
CID 90119264
(R)-5-amino-3-(4-((5-chloro-3-fluoropyridin-2-yl)oxy)phenyl)-1-(1-cyanopiperidin-3-yl)-1H-pyrazole-4-carboxamide
CID 74222509
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 74222513
5-amino-1-(1-cyanopiperidin-3-yl)-3-(4-(2,4-difluorophenoxy)phenyl)-1H-pyrazole-4-carboxamide
CID 90118961
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-(2-methylacryloyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 90119070
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-(2-fluoroacryloyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 90119255

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[3-(4-chloro-3-methylphenoxy)phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[3-(4-chloro-3-methylphenoxy)phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide (CID 90136375) is 5-amino-3-[3-(4-chloro-3-methylphenoxy)phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[3-(4-chloro-3-methylphenoxy)phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[3-(4-chloro-3-methylphenoxy)phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide is Cc1cc(Oc2cccc(-c3nn(C4CCCN(C#N)C4)c(N)c3C(N)=O)c2)ccc1Cl.
What is the InChIKey of 5-amino-3-[3-(4-chloro-3-methylphenoxy)phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide?
The InChIKey is OPNKGMPZCDSHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c1-14-10-18(7-8-19(14)24)32-17-6-2-4-15(11-17)21-20(23(27)31)22(26)30(28-21)16-5-3-9-29(12-16)13-25/h2,4,6-8,10-11,16H,3,5,9,12,26H2,1H3,(H2,27,31).
What are the key properties of 5-amino-3-[3-(4-chloro-3-methylphenoxy)phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide?
5-amino-3-[3-(4-chloro-3-methylphenoxy)phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 450.93 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[3-(4-chloro-3-methylphenoxy)phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 90136375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).