5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

C23H24N6O2 — CID 90136332

IUPAC5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESN#CCN1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)CC1
InChIInChI=1S/C23H24N6O2/c24-12-15-28-13-10-17(11-14-28)29-22(25)20(23(26)30)21(27-29)16-6-8-19(9-7-16)31-18-4-2-1-3-5-18/h1-9,17H,10-11,13-15,25H2,(H2,26,30)
InChIKeyPGGNSEQKBUZEDP-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.18
Rot. Bonds6

About 5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (PubChem CID 90136332) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
PubChem CID90136332
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESN#CCN1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)CC1
InChIInChI=1S/C23H24N6O2/c24-12-15-28-13-10-17(11-14-28)29-22(25)20(23(26)30)21(27-29)16-6-8-19(9-7-16)31-18-4-2-1-3-5-18/h1-9,17H,10-11,13-15,25H2,(H2,26,30)
InChIKeyPGGNSEQKBUZEDP-UHFFFAOYSA-N
XLogP3.18
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 123242450
5-amino-1-(1-ethenylsulfonylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 129137329
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-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide
CID 138549596
5-amino-1-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 177157877
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-3-[4-(4-chlorophenoxy)phenyl]-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 140813258
5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide
CID 90119149
5-amino-N-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75202756
(3R)-3-[5-amino-4-(aminomethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carbonitrile
CID 126541005
5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 161201505

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (CID 90136332) is 5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is N#CCN1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)CC1.
What is the InChIKey of 5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is PGGNSEQKBUZEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c24-12-15-28-13-10-17(11-14-28)29-22(25)20(23(26)30)21(27-29)16-6-8-19(9-7-16)31-18-4-2-1-3-5-18/h1-9,17H,10-11,13-15,25H2,(H2,26,30).
What are the key properties of 5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 416.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 90136332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).