benzyl 2-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate

C22H22N4O3 — CID 68524651

IUPACbenzyl 2-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1cc(-c2ccccc2)[nH]n1)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H22N4O3/c27-21(23-20-14-18(24-25-20)17-10-5-2-6-11-17)19-12-7-13-26(19)22(28)29-15-16-8-3-1-4-9-16/h1-6,8-11,14,19H,7,12-13,15H2,(H2,23,24,25,27)
InChIKeyLCRMPEWPSCGWQU-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.82
Rot. Bonds5

About benzyl 2-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 68524651) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is benzyl 2-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID68524651
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namebenzyl 2-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1cc(-c2ccccc2)[nH]n1)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H22N4O3/c27-21(23-20-14-18(24-25-20)17-10-5-2-6-11-17)19-12-7-13-26(19)22(28)29-15-16-8-3-1-4-9-16/h1-6,8-11,14,19H,7,12-13,15H2,(H2,23,24,25,27)
InChIKeyLCRMPEWPSCGWQU-UHFFFAOYSA-N
XLogP3.82
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 68524651) is benzyl 2-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1cc(-c2ccccc2)[nH]n1)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is LCRMPEWPSCGWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-21(23-20-14-18(24-25-20)17-10-5-2-6-11-17)19-12-7-13-26(19)22(28)29-15-16-8-3-1-4-9-16/h1-6,8-11,14,19H,7,12-13,15H2,(H2,23,24,25,27).
What are the key properties of benzyl 2-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68524651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).