3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide

C24H24ClN5O3 — CID 123843536

IUPAC3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC(n2cc(C(N)=O)c(-c3ccc(OCc4ccccn4)c(Cl)c3)n2)C1
InChIInChI=1S/C24H24ClN5O3/c1-2-22(31)29-11-5-7-18(13-29)30-14-19(24(26)32)23(28-30)16-8-9-21(20(25)12-16)33-15-17-6-3-4-10-27-17/h2-4,6,8-10,12,14,18H,1,5,7,11,13,15H2,(H2,26,32)
InChIKeyHCNPTFBNKJTTMW-UHFFFAOYSA-N
MW465.94 g/mol
LogP3.63
Rot. Bonds7

About 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide

3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide (PubChem CID 123843536) has the molecular formula C24H24ClN5O3 and a molecular weight of 465.94 g/mol. Its IUPAC name is 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
PubChem CID123843536
Molecular FormulaC24H24ClN5O3
Molecular Weight465.94 g/mol
Exact Mass465.16
IUPAC Name3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC(n2cc(C(N)=O)c(-c3ccc(OCc4ccccn4)c(Cl)c3)n2)C1
InChIInChI=1S/C24H24ClN5O3/c1-2-22(31)29-11-5-7-18(13-29)30-14-19(24(26)32)23(28-30)16-8-9-21(20(25)12-16)33-15-17-6-3-4-10-27-17/h2-4,6,8-10,12,14,18H,1,5,7,11,13,15H2,(H2,26,32)
InChIKeyHCNPTFBNKJTTMW-UHFFFAOYSA-N
XLogP3.63
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide
CID 90136282
1-[(3R)-1-acryloylpiperidin-3-yl]-5-amino-3-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenyl}-1H-pyrazole-4-carboxamide
CID 90119003
5-amino-3-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenyl}-1-{(3R)-1-[(2E)-4,4-difluorobut-2-enoyl]piperidin-3-yl}-1H-pyrazole-4-carboxamide
CID 90120380
US10266513, Example 153
CID 118445281
US10266513, Example 155
CID 118445282
[5-(2-Chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 71561365
[5-(2,3-Dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 71561366
[5-(2,4-Dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 71561368
[5-(2-Chloro-4-methylphenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 71561370
[5-(2,3-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-[(2R)-2-pyridin-3-ylpiperidin-1-yl]methanone
CID 71561504
US10138229, Example 66
CID 73051165
5-amino-3-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenyl}-1-{(3R)-1-[(2E)-4-fluorobut-2-enoyl]piperidin-3-yl}-1H-pyrazole-4-carboxamide
CID 90119139

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide (CID 123843536) is 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide is C=CC(=O)N1CCCC(n2cc(C(N)=O)c(-c3ccc(OCc4ccccn4)c(Cl)c3)n2)C1.
What is the InChIKey of 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The InChIKey is HCNPTFBNKJTTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O3/c1-2-22(31)29-11-5-7-18(13-29)30-14-19(24(26)32)23(28-30)16-8-9-21(20(25)12-16)33-15-17-6-3-4-10-27-17/h2-4,6,8-10,12,14,18H,1,5,7,11,13,15H2,(H2,26,32).
What are the key properties of 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 465.94 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 123843536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).