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

C24H23ClN4O3 — CID 73051167

IUPAC3-[4-(4-chlorophenoxy)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)cc4)cc3)n2)C1
InChIInChI=1S/C24H23ClN4O3/c1-2-22(30)28-13-3-4-18(14-28)29-15-21(24(26)31)23(27-29)16-5-9-19(10-6-16)32-20-11-7-17(25)8-12-20/h2,5-12,15,18H,1,3-4,13-14H2,(H2,26,31)/t18-/m1/s1
InChIKeyFAWGYOAHQNTJPS-GOSISDBHSA-N
MW450.93 g/mol
LogP4.44
Rot. Bonds6

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

3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 73051167) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is 3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
PubChem CID73051167
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC Name3-[4-(4-chlorophenoxy)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)cc4)cc3)n2)C1
InChIInChI=1S/C24H23ClN4O3/c1-2-22(30)28-13-3-4-18(14-28)29-15-21(24(26)31)23(27-29)16-5-9-19(10-6-16)32-20-11-7-17(25)8-12-20/h2,5-12,15,18H,1,3-4,13-14H2,(H2,26,31)/t18-/m1/s1
InChIKeyFAWGYOAHQNTJPS-GOSISDBHSA-N
XLogP4.44
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 54.44
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
Btk inhibitor 2
CID 75204377
US10266513, Example 130
CID 90119264
4-chloro-N-[[4-(4-chlorophenoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide
CID 162673561
N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2529498
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-fluoroacryloyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 90119255
5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-{(3R)-1-[(2E)-4-hydroxybut-2-enoyl]piperidin-3-yl}-1H-pyrazole-4-carboxamide
CID 90119519

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (CID 73051167) is 3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(4-chlorophenoxy)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)cc4)cc3)n2)C1.
What is the InChIKey of 3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is FAWGYOAHQNTJPS-GOSISDBHSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-2-22(30)28-13-3-4-18(14-28)29-15-21(24(26)31)23(27-29)16-5-9-19(10-6-16)32-20-11-7-17(25)8-12-20/h2,5-12,15,18H,1,3-4,13-14H2,(H2,26,31)/t18-/m1/s1.
What are the key properties of 3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 450.93 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 73051167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).