(1-methylcyclopropyl) 4-[5-cyano-4-[(4-cyano-2-fluorophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate

C22H22FN5O3 — CID 67606673

IUPAC(1-methylcyclopropyl) 4-[5-cyano-4-[(4-cyano-2-fluorophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(n3ncc(COc4ccc(C#N)cc4F)c3C#N)CC2)CC1
InChIInChI=1S/C22H22FN5O3/c1-22(6-7-22)31-21(29)27-8-4-17(5-9-27)28-19(12-25)16(13-26-28)14-30-20-3-2-15(11-24)10-18(20)23/h2-3,10,13,17H,4-9,14H2,1H3
InChIKeySVMYAXGNZKJUKV-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.67
Rot. Bonds5

About (1-methylcyclopropyl) 4-[5-cyano-4-[(4-cyano-2-fluorophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate

(1-methylcyclopropyl) 4-[5-cyano-4-[(4-cyano-2-fluorophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67606673) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[5-cyano-4-[(4-cyano-2-fluorophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[5-cyano-4-[(4-cyano-2-fluorophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID67606673
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name(1-methylcyclopropyl) 4-[5-cyano-4-[(4-cyano-2-fluorophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(n3ncc(COc4ccc(C#N)cc4F)c3C#N)CC2)CC1
InChIInChI=1S/C22H22FN5O3/c1-22(6-7-22)31-21(29)27-8-4-17(5-9-27)28-19(12-25)16(13-26-28)14-30-20-3-2-15(11-24)10-18(20)23/h2-3,10,13,17H,4-9,14H2,1H3
InChIKeySVMYAXGNZKJUKV-UHFFFAOYSA-N
XLogP3.67
TPSA104.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[5-cyano-4-[(4-cyano-2-fluorophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[5-cyano-4-[(4-cyano-2-fluorophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 67606673) is (1-methylcyclopropyl) 4-[5-cyano-4-[(4-cyano-2-fluorophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[5-cyano-4-[(4-cyano-2-fluorophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[5-cyano-4-[(4-cyano-2-fluorophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate is CC1(OC(=O)N2CCC(n3ncc(COc4ccc(C#N)cc4F)c3C#N)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 4-[5-cyano-4-[(4-cyano-2-fluorophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is SVMYAXGNZKJUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-22(6-7-22)31-21(29)27-8-4-17(5-9-27)28-19(12-25)16(13-26-28)14-30-20-3-2-15(11-24)10-18(20)23/h2-3,10,13,17H,4-9,14H2,1H3.
What are the key properties of (1-methylcyclopropyl) 4-[5-cyano-4-[(4-cyano-2-fluorophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[5-cyano-4-[(4-cyano-2-fluorophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 423.45 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[5-cyano-4-[(4-cyano-2-fluorophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67606673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).