(3R)-3-[5-amino-4-(aminomethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carbonitrile

C22H24N6O — CID 126541005

IUPAC(3R)-3-[5-amino-4-(aminomethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carbonitrile
SMILESN#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(CN)c2N)C1
InChIInChI=1S/C22H24N6O/c23-13-20-21(26-28(22(20)25)17-5-4-12-27(14-17)15-24)16-8-10-19(11-9-16)29-18-6-2-1-3-7-18/h1-3,6-11,17H,4-5,12-14,23,25H2/t17-/m1/s1
InChIKeyLASGVIVOYAUOJQ-QGZVFWFLSA-N
MW388.48 g/mol
LogP3.50
Rot. Bonds5

About (3R)-3-[5-amino-4-(aminomethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carbonitrile

(3R)-3-[5-amino-4-(aminomethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carbonitrile (PubChem CID 126541005) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is (3R)-3-[5-amino-4-(aminomethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carbonitrile.

Molecular Properties

Compound Name(3R)-3-[5-amino-4-(aminomethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carbonitrile
PubChem CID126541005
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name(3R)-3-[5-amino-4-(aminomethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carbonitrile
SMILESN#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(CN)c2N)C1
InChIInChI=1S/C22H24N6O/c23-13-20-21(26-28(22(20)25)17-5-4-12-27(14-17)15-24)16-8-10-19(11-9-16)29-18-6-2-1-3-7-18/h1-3,6-11,17H,4-5,12-14,23,25H2/t17-/m1/s1
InChIKeyLASGVIVOYAUOJQ-QGZVFWFLSA-N
XLogP3.50
TPSA106.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide
CID 118445299
3-[5-amino-4-[amino(hydroxy)methyl]-3-[4-(2-chloro-6-fluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile
CID 123929638
5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal
CID 144847053
5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide
CID 90119149
5-amino-1-(1-cyanopiperidin-3-yl)-3-[3-(3-fluoro-4-methylphenoxy)phenyl]pyrazole-4-carboxamide
CID 90136389
5-amino-3-[4-[(2-chlorophenyl)methyl]phenyl]-1-(1-cyanopiperidin-3-yl)pyrazole-4-carboxamide
CID 90119230
5-amino-1-[1-[(Z)-3-isocyanoprop-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 123242450
5-amino-1-[1-(cyanomethyl)piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 90136332
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-sulfinate
CID 175093097
3-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-ol
CID 134224451
5-amino-N-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75202756

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-amino-4-(aminomethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carbonitrile?
The IUPAC name of (3R)-3-[5-amino-4-(aminomethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carbonitrile (CID 126541005) is (3R)-3-[5-amino-4-(aminomethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carbonitrile.
What is the SMILES notation for (3R)-3-[5-amino-4-(aminomethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carbonitrile?
The canonical SMILES for (3R)-3-[5-amino-4-(aminomethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carbonitrile is N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(CN)c2N)C1.
What is the InChIKey of (3R)-3-[5-amino-4-(aminomethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carbonitrile?
The InChIKey is LASGVIVOYAUOJQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24N6O/c23-13-20-21(26-28(22(20)25)17-5-4-12-27(14-17)15-24)16-8-10-19(11-9-16)29-18-6-2-1-3-7-18/h1-3,6-11,17H,4-5,12-14,23,25H2/t17-/m1/s1.
What are the key properties of (3R)-3-[5-amino-4-(aminomethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carbonitrile?
(3R)-3-[5-amino-4-(aminomethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carbonitrile has a molecular weight of 388.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-amino-4-(aminomethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carbonitrile is sourced from PubChem (CID 126541005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).