N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-1-propan-2-ylpyrazole-4-carboxamide

C19H22N4O3 — CID 91762696

IUPACN-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)n1cc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)cn1
InChIInChI=1S/C19H22N4O3/c1-13(2)23-11-15(10-21-23)19(24)22-17-7-8-25-12-18(17)26-16-5-3-14(9-20)4-6-16/h3-6,10-11,13,17-18H,7-8,12H2,1-2H3,(H,22,24)/t17-,18-/m1/s1
InChIKeyNRPAGPPFHYTBEZ-QZTJIDSGSA-N
MW354.41 g/mol
LogP2.30
Rot. Bonds5

About N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-1-propan-2-ylpyrazole-4-carboxamide

N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-1-propan-2-ylpyrazole-4-carboxamide (PubChem CID 91762696) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-1-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-1-propan-2-ylpyrazole-4-carboxamide
PubChem CID91762696
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC NameN-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)n1cc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)cn1
InChIInChI=1S/C19H22N4O3/c1-13(2)23-11-15(10-21-23)19(24)22-17-7-8-25-12-18(17)26-16-5-3-14(9-20)4-6-16/h3-6,10-11,13,17-18H,7-8,12H2,1-2H3,(H,22,24)/t17-,18-/m1/s1
InChIKeyNRPAGPPFHYTBEZ-QZTJIDSGSA-N
XLogP2.30
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-1-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-1-propan-2-ylpyrazole-4-carboxamide (CID 91762696) is N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-1-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-1-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-1-propan-2-ylpyrazole-4-carboxamide is CC(C)n1cc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)cn1.
What is the InChIKey of N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-1-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is NRPAGPPFHYTBEZ-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-13(2)23-11-15(10-21-23)19(24)22-17-7-8-25-12-18(17)26-16-5-3-14(9-20)4-6-16/h3-6,10-11,13,17-18H,7-8,12H2,1-2H3,(H,22,24)/t17-,18-/m1/s1.
What are the key properties of N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-1-propan-2-ylpyrazole-4-carboxamide?
N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-1-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-(4-cyanophenoxy)oxan-4-yl]-1-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 91762696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).