3-[5-amino-4-[amino(hydroxy)methyl]-3-[4-(2-chloro-6-fluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile

C22H22ClFN6O2 — CID 123929638

IUPAC3-[5-amino-4-[amino(hydroxy)methyl]-3-[4-(2-chloro-6-fluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile
SMILESN#CN1CCCC(n2nc(-c3ccc(Oc4c(F)cccc4Cl)cc3)c(C(N)O)c2N)C1
InChIInChI=1S/C22H22ClFN6O2/c23-16-4-1-5-17(24)20(16)32-15-8-6-13(7-9-15)19-18(22(27)31)21(26)30(28-19)14-3-2-10-29(11-14)12-25/h1,4-9,14,22,31H,2-3,10-11,26-27H2
InChIKeySECASXUIWQCJKK-UHFFFAOYSA-N
MW456.91 g/mol
LogP3.78
Rot. Bonds5

About 3-[5-amino-4-[amino(hydroxy)methyl]-3-[4-(2-chloro-6-fluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile

3-[5-amino-4-[amino(hydroxy)methyl]-3-[4-(2-chloro-6-fluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile (PubChem CID 123929638) has the molecular formula C22H22ClFN6O2 and a molecular weight of 456.91 g/mol. Its IUPAC name is 3-[5-amino-4-[amino(hydroxy)methyl]-3-[4-(2-chloro-6-fluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile.

Molecular Properties

Compound Name3-[5-amino-4-[amino(hydroxy)methyl]-3-[4-(2-chloro-6-fluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile
PubChem CID123929638
Molecular FormulaC22H22ClFN6O2
Molecular Weight456.91 g/mol
Exact Mass456.15
IUPAC Name3-[5-amino-4-[amino(hydroxy)methyl]-3-[4-(2-chloro-6-fluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile
SMILESN#CN1CCCC(n2nc(-c3ccc(Oc4c(F)cccc4Cl)cc3)c(C(N)O)c2N)C1
InChIInChI=1S/C22H22ClFN6O2/c23-16-4-1-5-17(24)20(16)32-15-8-6-13(7-9-15)19-18(22(27)31)21(26)30(28-19)14-3-2-10-29(11-14)12-25/h1,4-9,14,22,31H,2-3,10-11,26-27H2
InChIKeySECASXUIWQCJKK-UHFFFAOYSA-N
XLogP3.78
TPSA126.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide
CID 118445299
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-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide
CID 90119149
(E)-1-[(3R)-3-[5-amino-4-[amino(hydroxy)methyl]-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]-4-bromobut-2-en-1-one
CID 126691079
3-[5-amino-3-[4-(2-fluoro-4-methylphenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile
CID 141408765
1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 155003485
5-amino-3-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]-1-[(3R)-1-formylpiperidin-3-yl]pyrazole-4-carboxamide
CID 126748810
1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;methane
CID 161241899
4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649372
5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal
CID 144847053

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-4-[amino(hydroxy)methyl]-3-[4-(2-chloro-6-fluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile?
The IUPAC name of 3-[5-amino-4-[amino(hydroxy)methyl]-3-[4-(2-chloro-6-fluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile (CID 123929638) is 3-[5-amino-4-[amino(hydroxy)methyl]-3-[4-(2-chloro-6-fluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile.
What is the SMILES notation for 3-[5-amino-4-[amino(hydroxy)methyl]-3-[4-(2-chloro-6-fluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile?
The canonical SMILES for 3-[5-amino-4-[amino(hydroxy)methyl]-3-[4-(2-chloro-6-fluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile is N#CN1CCCC(n2nc(-c3ccc(Oc4c(F)cccc4Cl)cc3)c(C(N)O)c2N)C1.
What is the InChIKey of 3-[5-amino-4-[amino(hydroxy)methyl]-3-[4-(2-chloro-6-fluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile?
The InChIKey is SECASXUIWQCJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O2/c23-16-4-1-5-17(24)20(16)32-15-8-6-13(7-9-15)19-18(22(27)31)21(26)30(28-19)14-3-2-10-29(11-14)12-25/h1,4-9,14,22,31H,2-3,10-11,26-27H2.
What are the key properties of 3-[5-amino-4-[amino(hydroxy)methyl]-3-[4-(2-chloro-6-fluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile?
3-[5-amino-4-[amino(hydroxy)methyl]-3-[4-(2-chloro-6-fluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile has a molecular weight of 456.91 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-4-[amino(hydroxy)methyl]-3-[4-(2-chloro-6-fluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile is sourced from PubChem (CID 123929638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).