(5S,7R)-N-[2-(2-cyanophenoxy)ethyl]-2-ethyl-N,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide

C21H26N4O3 — CID 146100299

IUPAC(5S,7R)-N-[2-(2-cyanophenoxy)ethyl]-2-ethyl-N,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
SMILESCCn1nc2c(c1C(=O)N(C)CCOc1ccccc1C#N)C[C@H](C)O[C@@H]2C
InChIInChI=1S/C21H26N4O3/c1-5-25-20(17-12-14(2)28-15(3)19(17)23-25)21(26)24(4)10-11-27-18-9-7-6-8-16(18)13-22/h6-9,14-15H,5,10-12H2,1-4H3/t14-,15+/m0/s1
InChIKeyKXNGILKTWUWMMQ-LSDHHAIUSA-N
MW382.46 g/mol
LogP2.95
Rot. Bonds6

About (5S,7R)-N-[2-(2-cyanophenoxy)ethyl]-2-ethyl-N,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide

(5S,7R)-N-[2-(2-cyanophenoxy)ethyl]-2-ethyl-N,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide (PubChem CID 146100299) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (5S,7R)-N-[2-(2-cyanophenoxy)ethyl]-2-ethyl-N,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-[2-(2-cyanophenoxy)ethyl]-2-ethyl-N,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
PubChem CID146100299
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(5S,7R)-N-[2-(2-cyanophenoxy)ethyl]-2-ethyl-N,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
SMILESCCn1nc2c(c1C(=O)N(C)CCOc1ccccc1C#N)C[C@H](C)O[C@@H]2C
InChIInChI=1S/C21H26N4O3/c1-5-25-20(17-12-14(2)28-15(3)19(17)23-25)21(26)24(4)10-11-27-18-9-7-6-8-16(18)13-22/h6-9,14-15H,5,10-12H2,1-4H3/t14-,15+/m0/s1
InChIKeyKXNGILKTWUWMMQ-LSDHHAIUSA-N
XLogP2.95
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-[2-(2-cyanophenoxy)ethyl]-2-ethyl-N,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide?
The IUPAC name of (5S,7R)-N-[2-(2-cyanophenoxy)ethyl]-2-ethyl-N,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide (CID 146100299) is (5S,7R)-N-[2-(2-cyanophenoxy)ethyl]-2-ethyl-N,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide.
What is the SMILES notation for (5S,7R)-N-[2-(2-cyanophenoxy)ethyl]-2-ethyl-N,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide?
The canonical SMILES for (5S,7R)-N-[2-(2-cyanophenoxy)ethyl]-2-ethyl-N,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide is CCn1nc2c(c1C(=O)N(C)CCOc1ccccc1C#N)C[C@H](C)O[C@@H]2C.
What is the InChIKey of (5S,7R)-N-[2-(2-cyanophenoxy)ethyl]-2-ethyl-N,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide?
The InChIKey is KXNGILKTWUWMMQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-5-25-20(17-12-14(2)28-15(3)19(17)23-25)21(26)24(4)10-11-27-18-9-7-6-8-16(18)13-22/h6-9,14-15H,5,10-12H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of (5S,7R)-N-[2-(2-cyanophenoxy)ethyl]-2-ethyl-N,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide?
(5S,7R)-N-[2-(2-cyanophenoxy)ethyl]-2-ethyl-N,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-[2-(2-cyanophenoxy)ethyl]-2-ethyl-N,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide is sourced from PubChem (CID 146100299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).