5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal

C25H27N5O2 — CID 144847053

IUPAC5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal
SMILESC=CC=O.CN1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C#N)c2N)C1
InChIInChI=1S/C22H23N5O.C3H4O/c1-26-13-5-6-17(15-26)27-22(24)20(14-23)21(25-27)16-9-11-19(12-10-16)28-18-7-3-2-4-8-18;1-2-3-4/h2-4,7-12,17H,5-6,13,15,24H2,1H3;2-3H,1H2
InChIKeyDUJDFFWEEIXUPP-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.43
Rot. Bonds5

About 5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal

5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal (PubChem CID 144847053) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal.

Molecular Properties

Compound Name5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal
PubChem CID144847053
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal
SMILESC=CC=O.CN1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C#N)c2N)C1
InChIInChI=1S/C22H23N5O.C3H4O/c1-26-13-5-6-17(15-26)27-22(24)20(14-23)21(25-27)16-9-11-19(12-10-16)28-18-7-3-2-4-8-18;1-2-3-4/h2-4,7-12,17H,5-6,13,15,24H2,1H3;2-3H,1H2
InChIKeyDUJDFFWEEIXUPP-UHFFFAOYSA-N
XLogP4.43
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[5-amino-4-(aminomethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carbonitrile
CID 126541005
5-amino-3-(6-phenoxy-3-pyridinyl)-1-(1-phosphanylazocan-3-yl)pyrazole-4-carbonitrile
CID 123777648
5-amino-N-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75202756
5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile
CID 79165359
1-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 90262216
5-amino-1-(1-ethenylsulfonylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 129137329
4-amino-6-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-d]pyridazin-7-one
CID 162661772
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide
CID 118445299
2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid
CID 164765583
1-[1-(1-hydroxyprop-2-enyl)piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[4,5-c]pyridine-7-carbonitrile
CID 138538927

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal?
The IUPAC name of 5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal (CID 144847053) is 5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal.
What is the SMILES notation for 5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal?
The canonical SMILES for 5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal is C=CC=O.CN1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C#N)c2N)C1.
What is the InChIKey of 5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal?
The InChIKey is DUJDFFWEEIXUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O.C3H4O/c1-26-13-5-6-17(15-26)27-22(24)20(14-23)21(25-27)16-9-11-19(12-10-16)28-18-7-3-2-4-8-18;1-2-3-4/h2-4,7-12,17H,5-6,13,15,24H2,1H3;2-3H,1H2.
What are the key properties of 5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal?
5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal has a molecular weight of 429.52 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal is sourced from PubChem (CID 144847053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).