N-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-1,3-dihydroisoindole-2-carboxamide

C17H20N4O2 — CID 99713688

IUPACN-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(Nc1ccnn1C[C@@H]1CCOC1)N1Cc2ccccc2C1
InChIInChI=1S/C17H20N4O2/c22-17(20-10-14-3-1-2-4-15(14)11-20)19-16-5-7-18-21(16)9-13-6-8-23-12-13/h1-5,7,13H,6,8-12H2,(H,19,22)/t13-/m0/s1
InChIKeyJUPKAUHAAKEWHY-ZDUSSCGKSA-N
MW312.37 g/mol
LogP2.47
Rot. Bonds3

About N-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-1,3-dihydroisoindole-2-carboxamide

N-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 99713688) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID99713688
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC NameN-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(Nc1ccnn1C[C@@H]1CCOC1)N1Cc2ccccc2C1
InChIInChI=1S/C17H20N4O2/c22-17(20-10-14-3-1-2-4-15(14)11-20)19-16-5-7-18-21(16)9-13-6-8-23-12-13/h1-5,7,13H,6,8-12H2,(H,19,22)/t13-/m0/s1
InChIKeyJUPKAUHAAKEWHY-ZDUSSCGKSA-N
XLogP2.47
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-1,3-dihydroisoindole-2-carboxamide (CID 99713688) is N-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-1,3-dihydroisoindole-2-carboxamide is O=C(Nc1ccnn1C[C@@H]1CCOC1)N1Cc2ccccc2C1.
What is the InChIKey of N-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is JUPKAUHAAKEWHY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-17(20-10-14-3-1-2-4-15(14)11-20)19-16-5-7-18-21(16)9-13-6-8-23-12-13/h1-5,7,13H,6,8-12H2,(H,19,22)/t13-/m0/s1.
What are the key properties of N-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-1,3-dihydroisoindole-2-carboxamide?
N-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S)-oxolan-3-yl]methyl]pyrazol-3-yl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 99713688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).