(3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate

C22H23N3O5 — CID 68562613

IUPAC(3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate
SMILESCOc1cccc(COC(=O)Nc2ccc(-c3cn[nH]c3)cc2OC2CCOC2)c1
InChIInChI=1S/C22H23N3O5/c1-27-18-4-2-3-15(9-18)13-29-22(26)25-20-6-5-16(17-11-23-24-12-17)10-21(20)30-19-7-8-28-14-19/h2-6,9-12,19H,7-8,13-14H2,1H3,(H,23,24)(H,25,26)
InChIKeyDSMGSHHAYNVTOB-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.00
Rot. Bonds7

About (3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate

(3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate (PubChem CID 68562613) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate
PubChem CID68562613
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate
SMILESCOc1cccc(COC(=O)Nc2ccc(-c3cn[nH]c3)cc2OC2CCOC2)c1
InChIInChI=1S/C22H23N3O5/c1-27-18-4-2-3-15(9-18)13-29-22(26)25-20-6-5-16(17-11-23-24-12-17)10-21(20)30-19-7-8-28-14-19/h2-6,9-12,19H,7-8,13-14H2,1H3,(H,23,24)(H,25,26)
InChIKeyDSMGSHHAYNVTOB-UHFFFAOYSA-N
XLogP4.00
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate?
The IUPAC name of (3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate (CID 68562613) is (3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate.
What is the SMILES notation for (3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate?
The canonical SMILES for (3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate is COc1cccc(COC(=O)Nc2ccc(-c3cn[nH]c3)cc2OC2CCOC2)c1.
What is the InChIKey of (3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate?
The InChIKey is DSMGSHHAYNVTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-27-18-4-2-3-15(9-18)13-29-22(26)25-20-6-5-16(17-11-23-24-12-17)10-21(20)30-19-7-8-28-14-19/h2-6,9-12,19H,7-8,13-14H2,1H3,(H,23,24)(H,25,26).
What are the key properties of (3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate?
(3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate has a molecular weight of 409.44 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate is sourced from PubChem (CID 68562613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).