1-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea

C21H29N5O2 — CID 87037376

IUPAC1-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
SMILESO=C(NCC(c1ccccc1)N1CCCC1)Nc1cnn(CC2CCCO2)c1
InChIInChI=1S/C21H29N5O2/c27-21(24-18-13-23-26(15-18)16-19-9-6-12-28-19)22-14-20(25-10-4-5-11-25)17-7-2-1-3-8-17/h1-3,7-8,13,15,19-20H,4-6,9-12,14,16H2,(H2,22,24,27)
InChIKeyHZDUIDHVVSGJMQ-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.02
Rot. Bonds7

About 1-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea

1-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea (PubChem CID 87037376) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
PubChem CID87037376
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name1-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
SMILESO=C(NCC(c1ccccc1)N1CCCC1)Nc1cnn(CC2CCCO2)c1
InChIInChI=1S/C21H29N5O2/c27-21(24-18-13-23-26(15-18)16-19-9-6-12-28-19)22-14-20(25-10-4-5-11-25)17-7-2-1-3-8-17/h1-3,7-8,13,15,19-20H,4-6,9-12,14,16H2,(H2,22,24,27)
InChIKeyHZDUIDHVVSGJMQ-UHFFFAOYSA-N
XLogP3.02
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea (CID 87037376) is 1-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea is O=C(NCC(c1ccccc1)N1CCCC1)Nc1cnn(CC2CCCO2)c1.
What is the InChIKey of 1-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea?
The InChIKey is HZDUIDHVVSGJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c27-21(24-18-13-23-26(15-18)16-19-9-6-12-28-19)22-14-20(25-10-4-5-11-25)17-7-2-1-3-8-17/h1-3,7-8,13,15,19-20H,4-6,9-12,14,16H2,(H2,22,24,27).
What are the key properties of 1-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea?
1-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea has a molecular weight of 383.50 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 87037376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).