benzyl 3-(3-anilino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate

C21H22N4O2 — CID 130454646

IUPACbenzyl 3-(3-anilino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2cc(Nc3ccccc3)n[nH]2)C1
InChIInChI=1S/C21H22N4O2/c26-21(27-15-16-7-3-1-4-8-16)25-12-11-17(14-25)19-13-20(24-23-19)22-18-9-5-2-6-10-18/h1-10,13,17H,11-12,14-15H2,(H2,22,23,24)
InChIKeyMXFWQZJZSJLOEY-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.28
Rot. Bonds5

About benzyl 3-(3-anilino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate

benzyl 3-(3-anilino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 130454646) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is benzyl 3-(3-anilino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3-anilino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate
PubChem CID130454646
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Namebenzyl 3-(3-anilino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2cc(Nc3ccccc3)n[nH]2)C1
InChIInChI=1S/C21H22N4O2/c26-21(27-15-16-7-3-1-4-8-16)25-12-11-17(14-25)19-13-20(24-23-19)22-18-9-5-2-6-10-18/h1-10,13,17H,11-12,14-15H2,(H2,22,23,24)
InChIKeyMXFWQZJZSJLOEY-UHFFFAOYSA-N
XLogP4.28
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-anilino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(3-anilino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate (CID 130454646) is benzyl 3-(3-anilino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(3-anilino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(3-anilino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(c2cc(Nc3ccccc3)n[nH]2)C1.
What is the InChIKey of benzyl 3-(3-anilino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is MXFWQZJZSJLOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-21(27-15-16-7-3-1-4-8-16)25-12-11-17(14-25)19-13-20(24-23-19)22-18-9-5-2-6-10-18/h1-10,13,17H,11-12,14-15H2,(H2,22,23,24).
What are the key properties of benzyl 3-(3-anilino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate?
benzyl 3-(3-anilino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-anilino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 130454646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).