5-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

C25H26N6O2 — CID 123242450

IUPAC5-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILES[C-]#[N+]/C=C\CN1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C25H26N6O2/c1-28-14-6-16-30-15-5-7-19(17-30)31-24(26)22(25(27)32)23(29-31)18-10-12-21(13-11-18)33-20-8-3-2-4-9-20/h2-4,6,8-14,19H,5,7,15-17,26H2,(H2,27,32)/b14-6-
InChIKeyLHWOUEAGJLCSAA-NSIKDUERSA-N
MW442.52 g/mol
LogP4.09
Rot. Bonds7

About 5-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

5-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (PubChem CID 123242450) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 5-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
PubChem CID123242450
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name5-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILES[C-]#[N+]/C=C\CN1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C25H26N6O2/c1-28-14-6-16-30-15-5-7-19(17-30)31-24(26)22(25(27)32)23(29-31)18-10-12-21(13-11-18)33-20-8-3-2-4-9-20/h2-4,6,8-14,19H,5,7,15-17,26H2,(H2,27,32)/b14-6-
InChIKeyLHWOUEAGJLCSAA-NSIKDUERSA-N
XLogP4.09
TPSA103.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 140813258
5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 123386977
5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 90136332
5-amino-1-(1-ethenylsulfonylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 129137329
5-amino-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide
CID 123905797
5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 129157921
5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide
CID 118445299
5-amino-N-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75202756
1-[(3R)-1-[4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 123947587
5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-formylpiperidin-3-yl]pyrazole-4-carboxamide
CID 126748810
5-(cyclopropylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204139
5-amino-3-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-[1-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 118445285

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (CID 123242450) is 5-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is [C-]#[N+]/C=C\CN1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is LHWOUEAGJLCSAA-NSIKDUERSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-28-14-6-16-30-15-5-7-19(17-30)31-24(26)22(25(27)32)23(29-31)18-10-12-21(13-11-18)33-20-8-3-2-4-9-20/h2-4,6,8-14,19H,5,7,15-17,26H2,(H2,27,32)/b14-6-.
What are the key properties of 5-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
5-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 123242450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).