5-amino-3-(6-phenoxy-3-pyridinyl)-1-(1-phosphanylazocan-3-yl)pyrazole-4-carbonitrile

C22H25N6OP — CID 123777648

IUPAC5-amino-3-(6-phenoxy-3-pyridinyl)-1-(1-phosphanylazocan-3-yl)pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Oc3ccccc3)nc2)nn(C2CCCCCN(P)C2)c1N
InChIInChI=1S/C22H25N6OP/c23-13-19-21(16-10-11-20(25-14-16)29-18-8-4-1-5-9-18)26-28(22(19)24)17-7-3-2-6-12-27(30)15-17/h1,4-5,8-11,14,17H,2-3,6-7,12,15,24,30H2
InChIKeyFMNJQGZLSAJOJV-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.40
Rot. Bonds4

About 5-amino-3-(6-phenoxy-3-pyridinyl)-1-(1-phosphanylazocan-3-yl)pyrazole-4-carbonitrile

5-amino-3-(6-phenoxy-3-pyridinyl)-1-(1-phosphanylazocan-3-yl)pyrazole-4-carbonitrile (PubChem CID 123777648) has the molecular formula C22H25N6OP and a molecular weight of 420.46 g/mol. Its IUPAC name is 5-amino-3-(6-phenoxy-3-pyridinyl)-1-(1-phosphanylazocan-3-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(6-phenoxy-3-pyridinyl)-1-(1-phosphanylazocan-3-yl)pyrazole-4-carbonitrile
PubChem CID123777648
Molecular FormulaC22H25N6OP
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name5-amino-3-(6-phenoxy-3-pyridinyl)-1-(1-phosphanylazocan-3-yl)pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Oc3ccccc3)nc2)nn(C2CCCCCN(P)C2)c1N
InChIInChI=1S/C22H25N6OP/c23-13-19-21(16-10-11-20(25-14-16)29-18-8-4-1-5-9-18)26-28(22(19)24)17-7-3-2-6-12-27(30)15-17/h1,4-5,8-11,14,17H,2-3,6-7,12,15,24,30H2
InChIKeyFMNJQGZLSAJOJV-UHFFFAOYSA-N
XLogP4.40
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-[5-amino-4-cyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane;methane
CID 144571812
5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal
CID 144847053
5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide
CID 138549596
1-[3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 139465193
(3R)-3-[5-amino-4-(aminomethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carbonitrile
CID 126541005
5-amino-1-(1-cyanopiperidin-3-yl)-3-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]pyrazole-4-carboxamide
CID 90119149
5-amino-3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(1-phosphanylpiperidin-3-yl)pyrazole-4-carbonitrile
CID 144618614
5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile
CID 79165359
2-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enenitrile
CID 175242784
2-[4-(5-amino-4-cyano-1-cyclobutylpyrazol-3-yl)phenyl]acetic acid
CID 164765583
tert-butyl 3-[5-ethoxycarbonyl-4-isocyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 140818300
4-[5-amino-4-cyano-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]-2-benzylpiperidine-1-carboxylic acid
CID 175132769

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(6-phenoxy-3-pyridinyl)-1-(1-phosphanylazocan-3-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(6-phenoxy-3-pyridinyl)-1-(1-phosphanylazocan-3-yl)pyrazole-4-carbonitrile (CID 123777648) is 5-amino-3-(6-phenoxy-3-pyridinyl)-1-(1-phosphanylazocan-3-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(6-phenoxy-3-pyridinyl)-1-(1-phosphanylazocan-3-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(6-phenoxy-3-pyridinyl)-1-(1-phosphanylazocan-3-yl)pyrazole-4-carbonitrile is N#Cc1c(-c2ccc(Oc3ccccc3)nc2)nn(C2CCCCCN(P)C2)c1N.
What is the InChIKey of 5-amino-3-(6-phenoxy-3-pyridinyl)-1-(1-phosphanylazocan-3-yl)pyrazole-4-carbonitrile?
The InChIKey is FMNJQGZLSAJOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N6OP/c23-13-19-21(16-10-11-20(25-14-16)29-18-8-4-1-5-9-18)26-28(22(19)24)17-7-3-2-6-12-27(30)15-17/h1,4-5,8-11,14,17H,2-3,6-7,12,15,24,30H2.
What are the key properties of 5-amino-3-(6-phenoxy-3-pyridinyl)-1-(1-phosphanylazocan-3-yl)pyrazole-4-carbonitrile?
5-amino-3-(6-phenoxy-3-pyridinyl)-1-(1-phosphanylazocan-3-yl)pyrazole-4-carbonitrile has a molecular weight of 420.46 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(6-phenoxy-3-pyridinyl)-1-(1-phosphanylazocan-3-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 123777648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).