benzyl-[2-[1-(oxan-2-yl)pyrazol-3-yl]ethyl]carbamic acid

C18H23N3O3 — CID 86713080

IUPACbenzyl-[2-[1-(oxan-2-yl)pyrazol-3-yl]ethyl]carbamic acid
SMILESO=C(O)N(CCc1ccn(C2CCCCO2)n1)Cc1ccccc1
InChIInChI=1S/C18H23N3O3/c22-18(23)20(14-15-6-2-1-3-7-15)11-9-16-10-12-21(19-16)17-8-4-5-13-24-17/h1-3,6-7,10,12,17H,4-5,8-9,11,13-14H2,(H,22,23)
InChIKeyDBETZFTUDNURQC-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.30
Rot. Bonds6

About benzyl-[2-[1-(oxan-2-yl)pyrazol-3-yl]ethyl]carbamic acid

benzyl-[2-[1-(oxan-2-yl)pyrazol-3-yl]ethyl]carbamic acid (PubChem CID 86713080) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is benzyl-[2-[1-(oxan-2-yl)pyrazol-3-yl]ethyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[2-[1-(oxan-2-yl)pyrazol-3-yl]ethyl]carbamic acid
PubChem CID86713080
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Namebenzyl-[2-[1-(oxan-2-yl)pyrazol-3-yl]ethyl]carbamic acid
SMILESO=C(O)N(CCc1ccn(C2CCCCO2)n1)Cc1ccccc1
InChIInChI=1S/C18H23N3O3/c22-18(23)20(14-15-6-2-1-3-7-15)11-9-16-10-12-21(19-16)17-8-4-5-13-24-17/h1-3,6-7,10,12,17H,4-5,8-9,11,13-14H2,(H,22,23)
InChIKeyDBETZFTUDNURQC-UHFFFAOYSA-N
XLogP3.30
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[1-(oxan-2-yl)pyrazol-3-yl]ethyl]carbamic acid?
The IUPAC name of benzyl-[2-[1-(oxan-2-yl)pyrazol-3-yl]ethyl]carbamic acid (CID 86713080) is benzyl-[2-[1-(oxan-2-yl)pyrazol-3-yl]ethyl]carbamic acid.
What is the SMILES notation for benzyl-[2-[1-(oxan-2-yl)pyrazol-3-yl]ethyl]carbamic acid?
The canonical SMILES for benzyl-[2-[1-(oxan-2-yl)pyrazol-3-yl]ethyl]carbamic acid is O=C(O)N(CCc1ccn(C2CCCCO2)n1)Cc1ccccc1.
What is the InChIKey of benzyl-[2-[1-(oxan-2-yl)pyrazol-3-yl]ethyl]carbamic acid?
The InChIKey is DBETZFTUDNURQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c22-18(23)20(14-15-6-2-1-3-7-15)11-9-16-10-12-21(19-16)17-8-4-5-13-24-17/h1-3,6-7,10,12,17H,4-5,8-9,11,13-14H2,(H,22,23).
What are the key properties of benzyl-[2-[1-(oxan-2-yl)pyrazol-3-yl]ethyl]carbamic acid?
benzyl-[2-[1-(oxan-2-yl)pyrazol-3-yl]ethyl]carbamic acid has a molecular weight of 329.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-[1-(oxan-2-yl)pyrazol-3-yl]ethyl]carbamic acid is sourced from PubChem (CID 86713080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).