(1-methylcyclopropyl) 4-[5-cyano-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate

C22H24N8O3 — CID 67607375

IUPAC(1-methylcyclopropyl) 4-[5-cyano-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(n3ncc(COc4ccc(-n5cnnn5)cc4)c3C#N)CC2)CC1
InChIInChI=1S/C22H24N8O3/c1-22(8-9-22)33-21(31)28-10-6-18(7-11-28)30-20(12-23)16(13-25-30)14-32-19-4-2-17(3-5-19)29-15-24-26-27-29/h2-5,13,15,18H,6-11,14H2,1H3
InChIKeySDGHYCIXEZKBLQ-UHFFFAOYSA-N
MW448.49 g/mol
LogP2.64
Rot. Bonds6

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

(1-methylcyclopropyl) 4-[5-cyano-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67607375) has the molecular formula C22H24N8O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[5-cyano-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[5-cyano-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID67607375
Molecular FormulaC22H24N8O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Name(1-methylcyclopropyl) 4-[5-cyano-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(n3ncc(COc4ccc(-n5cnnn5)cc4)c3C#N)CC2)CC1
InChIInChI=1S/C22H24N8O3/c1-22(8-9-22)33-21(31)28-10-6-18(7-11-28)30-20(12-23)16(13-25-30)14-32-19-4-2-17(3-5-19)29-15-24-26-27-29/h2-5,13,15,18H,6-11,14H2,1H3
InChIKeySDGHYCIXEZKBLQ-UHFFFAOYSA-N
XLogP2.64
TPSA123.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (1-methylcyclopropyl) 4-[5-cyano-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[5-cyano-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[5-cyano-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 67607375) is (1-methylcyclopropyl) 4-[5-cyano-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[5-cyano-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[5-cyano-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate is CC1(OC(=O)N2CCC(n3ncc(COc4ccc(-n5cnnn5)cc4)c3C#N)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 4-[5-cyano-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is SDGHYCIXEZKBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O3/c1-22(8-9-22)33-21(31)28-10-6-18(7-11-28)30-20(12-23)16(13-25-30)14-32-19-4-2-17(3-5-19)29-15-24-26-27-29/h2-5,13,15,18H,6-11,14H2,1H3.
What are the key properties of (1-methylcyclopropyl) 4-[5-cyano-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[5-cyano-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 448.49 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[5-cyano-4-[[4-(tetrazol-1-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67607375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).