(1-methylcyclopropyl) 4-[5-cyano-4-[[2-fluoro-4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate

C23H27FN8O3 — CID 123825401

IUPAC(1-methylcyclopropyl) 4-[5-cyano-4-[[2-fluoro-4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCN1NNN=C1c1ccc(OCc2cnn(C3CCN(C(=O)OC4(C)CC4)CC3)c2C#N)c(F)c1
InChIInChI=1S/C23H27FN8O3/c1-23(7-8-23)35-22(33)31-9-5-17(6-10-31)32-19(12-25)16(13-26-32)14-34-20-4-3-15(11-18(20)24)21-27-28-29-30(21)2/h3-4,11,13,17,28-29H,5-10,14H2,1-2H3
InChIKeyIRDNIMXWOXLTDW-UHFFFAOYSA-N
MW482.52 g/mol
LogP2.42
Rot. Bonds6

About (1-methylcyclopropyl) 4-[5-cyano-4-[[2-fluoro-4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate

(1-methylcyclopropyl) 4-[5-cyano-4-[[2-fluoro-4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 123825401) has the molecular formula C23H27FN8O3 and a molecular weight of 482.52 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[5-cyano-4-[[2-fluoro-4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[5-cyano-4-[[2-fluoro-4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID123825401
Molecular FormulaC23H27FN8O3
Molecular Weight482.52 g/mol
Exact Mass482.22
IUPAC Name(1-methylcyclopropyl) 4-[5-cyano-4-[[2-fluoro-4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCN1NNN=C1c1ccc(OCc2cnn(C3CCN(C(=O)OC4(C)CC4)CC3)c2C#N)c(F)c1
InChIInChI=1S/C23H27FN8O3/c1-23(7-8-23)35-22(33)31-9-5-17(6-10-31)32-19(12-25)16(13-26-32)14-34-20-4-3-15(11-18(20)24)21-27-28-29-30(21)2/h3-4,11,13,17,28-29H,5-10,14H2,1-2H3
InChIKeyIRDNIMXWOXLTDW-UHFFFAOYSA-N
XLogP2.42
TPSA120.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1-methylcyclopropyl) 4-[5-cyano-4-[[2-fluoro-4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[5-cyano-4-[[2-fluoro-4-(3-methylimidazol-4-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid
CID 67478885
butyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
CID 86650126
4-[5-cyano-4-[[2-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid
CID 123534391
propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
CID 58114329
4-[(4-cyano-2-fluorophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile;4-methylbenzenesulfonic acid
CID 172750098
propan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67609582
4-[[4-(aminomethyl)-2-fluoro-3-methylphenoxy]methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile
CID 151839007
propan-2-yl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 58114316
(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-(piperidine-1-carbonyl)pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 70929270
(1-methylcyclopropyl) 4-[4-[(3-cyano-5-fluoro-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 71112854
4-[(4-cyanophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile
CID 141282628
(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxy-(2-oxoethyl)carbamoyl]pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 87314189

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[5-cyano-4-[[2-fluoro-4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[5-cyano-4-[[2-fluoro-4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 123825401) is (1-methylcyclopropyl) 4-[5-cyano-4-[[2-fluoro-4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[5-cyano-4-[[2-fluoro-4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[5-cyano-4-[[2-fluoro-4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate is CN1NNN=C1c1ccc(OCc2cnn(C3CCN(C(=O)OC4(C)CC4)CC3)c2C#N)c(F)c1.
What is the InChIKey of (1-methylcyclopropyl) 4-[5-cyano-4-[[2-fluoro-4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is IRDNIMXWOXLTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O3/c1-23(7-8-23)35-22(33)31-9-5-17(6-10-31)32-19(12-25)16(13-26-32)14-34-20-4-3-15(11-18(20)24)21-27-28-29-30(21)2/h3-4,11,13,17,28-29H,5-10,14H2,1-2H3.
What are the key properties of (1-methylcyclopropyl) 4-[5-cyano-4-[[2-fluoro-4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[5-cyano-4-[[2-fluoro-4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 482.52 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[5-cyano-4-[[2-fluoro-4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123825401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).