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

C24H22ClFN4O3 — CID 73051165

IUPAC3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccc(Cl)c(F)c4)cc3)n2)C1
InChIInChI=1S/C24H22ClFN4O3/c1-2-22(31)29-11-3-4-16(13-29)30-14-19(24(27)32)23(28-30)15-5-7-17(8-6-15)33-18-9-10-20(25)21(26)12-18/h2,5-10,12,14,16H,1,3-4,11,13H2,(H2,27,32)/t16-/m1/s1
InChIKeyKPLCGJZZOPZHNY-MRXNPFEDSA-N
MW468.92 g/mol
LogP4.58
Rot. Bonds6

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

3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 73051165) has the molecular formula C24H22ClFN4O3 and a molecular weight of 468.92 g/mol. Its IUPAC name is 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
PubChem CID73051165
Molecular FormulaC24H22ClFN4O3
Molecular Weight468.92 g/mol
Exact Mass468.14
IUPAC Name3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccc(Cl)c(F)c4)cc3)n2)C1
InChIInChI=1S/C24H22ClFN4O3/c1-2-22(31)29-11-3-4-16(13-29)30-14-19(24(27)32)23(28-30)15-5-7-17(8-6-15)33-18-9-10-20(25)21(26)12-18/h2,5-10,12,14,16H,1,3-4,11,13H2,(H2,27,32)/t16-/m1/s1
InChIKeyKPLCGJZZOPZHNY-MRXNPFEDSA-N
XLogP4.58
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(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
N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2529498
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(4-chloro-1-methyl-1H-pyrazol-5-yl)phenyl}-3-fluorobenzamide
CID 46833372
1-(4-Chlorophenyl)-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}ethyl)-3-(trifluoromethyl)-1Hpyrazole-4-carboxamide
CID 46884918
(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
US10138229, Example 29
CID 89968957
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-(2-methylacryloyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 90119070

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (CID 73051165) is 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccc(Cl)c(F)c4)cc3)n2)C1.
What is the InChIKey of 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is KPLCGJZZOPZHNY-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22ClFN4O3/c1-2-22(31)29-11-3-4-16(13-29)30-14-19(24(27)32)23(28-30)15-5-7-17(8-6-15)33-18-9-10-20(25)21(26)12-18/h2,5-10,12,14,16H,1,3-4,11,13H2,(H2,27,32)/t16-/m1/s1.
What are the key properties of 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 468.92 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-3-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 73051165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).