(1-methylcyclopropyl) 4-[5-cyano-4-[(5,6-difluorocyclohexa-2,4-dien-1-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate

C21H24F2N4O3 — CID 70825450

IUPAC(1-methylcyclopropyl) 4-[5-cyano-4-[(5,6-difluorocyclohexa-2,4-dien-1-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(n3ncc(COC4C=CC=C(F)C4F)c3C#N)CC2)CC1
InChIInChI=1S/C21H24F2N4O3/c1-21(7-8-21)30-20(28)26-9-5-15(6-10-26)27-17(11-24)14(12-25-27)13-29-18-4-2-3-16(22)19(18)23/h2-4,12,15,18-19H,5-10,13H2,1H3
InChIKeyHLPMQASLQWDUKJ-UHFFFAOYSA-N
MW418.44 g/mol
LogP3.73
Rot. Bonds5

About (1-methylcyclopropyl) 4-[5-cyano-4-[(5,6-difluorocyclohexa-2,4-dien-1-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate

(1-methylcyclopropyl) 4-[5-cyano-4-[(5,6-difluorocyclohexa-2,4-dien-1-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 70825450) has the molecular formula C21H24F2N4O3 and a molecular weight of 418.44 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[5-cyano-4-[(5,6-difluorocyclohexa-2,4-dien-1-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[5-cyano-4-[(5,6-difluorocyclohexa-2,4-dien-1-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID70825450
Molecular FormulaC21H24F2N4O3
Molecular Weight418.44 g/mol
Exact Mass418.18
IUPAC Name(1-methylcyclopropyl) 4-[5-cyano-4-[(5,6-difluorocyclohexa-2,4-dien-1-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(n3ncc(COC4C=CC=C(F)C4F)c3C#N)CC2)CC1
InChIInChI=1S/C21H24F2N4O3/c1-21(7-8-21)30-20(28)26-9-5-15(6-10-26)27-17(11-24)14(12-25-27)13-29-18-4-2-3-16(22)19(18)23/h2-4,12,15,18-19H,5-10,13H2,1H3
InChIKeyHLPMQASLQWDUKJ-UHFFFAOYSA-N
XLogP3.73
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[5-cyano-4-[(5,6-difluorocyclohexa-2,4-dien-1-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[5-cyano-4-[(5,6-difluorocyclohexa-2,4-dien-1-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 70825450) is (1-methylcyclopropyl) 4-[5-cyano-4-[(5,6-difluorocyclohexa-2,4-dien-1-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[5-cyano-4-[(5,6-difluorocyclohexa-2,4-dien-1-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[5-cyano-4-[(5,6-difluorocyclohexa-2,4-dien-1-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate is CC1(OC(=O)N2CCC(n3ncc(COC4C=CC=C(F)C4F)c3C#N)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 4-[5-cyano-4-[(5,6-difluorocyclohexa-2,4-dien-1-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is HLPMQASLQWDUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O3/c1-21(7-8-21)30-20(28)26-9-5-15(6-10-26)27-17(11-24)14(12-25-27)13-29-18-4-2-3-16(22)19(18)23/h2-4,12,15,18-19H,5-10,13H2,1H3.
What are the key properties of (1-methylcyclopropyl) 4-[5-cyano-4-[(5,6-difluorocyclohexa-2,4-dien-1-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[5-cyano-4-[(5,6-difluorocyclohexa-2,4-dien-1-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 418.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[5-cyano-4-[(5,6-difluorocyclohexa-2,4-dien-1-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70825450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).