4-(4-fluorophenoxy)-1-(pyrrolidin-2-ylmethyl)pyrazole

C14H16FN3O — CID 117125005

IUPAC4-(4-fluorophenoxy)-1-(pyrrolidin-2-ylmethyl)pyrazole
SMILESFc1ccc(Oc2cnn(CC3CCCN3)c2)cc1
InChIInChI=1S/C14H16FN3O/c15-11-3-5-13(6-4-11)19-14-8-17-18(10-14)9-12-2-1-7-16-12/h3-6,8,10,12,16H,1-2,7,9H2
InChIKeyKCTCQDDIVZHFCE-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.57
Rot. Bonds4

About 4-(4-fluorophenoxy)-1-(pyrrolidin-2-ylmethyl)pyrazole

4-(4-fluorophenoxy)-1-(pyrrolidin-2-ylmethyl)pyrazole (PubChem CID 117125005) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-1-(pyrrolidin-2-ylmethyl)pyrazole.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-1-(pyrrolidin-2-ylmethyl)pyrazole
PubChem CID117125005
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name4-(4-fluorophenoxy)-1-(pyrrolidin-2-ylmethyl)pyrazole
SMILESFc1ccc(Oc2cnn(CC3CCCN3)c2)cc1
InChIInChI=1S/C14H16FN3O/c15-11-3-5-13(6-4-11)19-14-8-17-18(10-14)9-12-2-1-7-16-12/h3-6,8,10,12,16H,1-2,7,9H2
InChIKeyKCTCQDDIVZHFCE-UHFFFAOYSA-N
XLogP2.57
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenoxy)-1-(pyrrolidin-2-ylmethyl)pyrazole?
The IUPAC name of 4-(4-fluorophenoxy)-1-(pyrrolidin-2-ylmethyl)pyrazole (CID 117125005) is 4-(4-fluorophenoxy)-1-(pyrrolidin-2-ylmethyl)pyrazole.
What is the SMILES notation for 4-(4-fluorophenoxy)-1-(pyrrolidin-2-ylmethyl)pyrazole?
The canonical SMILES for 4-(4-fluorophenoxy)-1-(pyrrolidin-2-ylmethyl)pyrazole is Fc1ccc(Oc2cnn(CC3CCCN3)c2)cc1.
What is the InChIKey of 4-(4-fluorophenoxy)-1-(pyrrolidin-2-ylmethyl)pyrazole?
The InChIKey is KCTCQDDIVZHFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c15-11-3-5-13(6-4-11)19-14-8-17-18(10-14)9-12-2-1-7-16-12/h3-6,8,10,12,16H,1-2,7,9H2.
What are the key properties of 4-(4-fluorophenoxy)-1-(pyrrolidin-2-ylmethyl)pyrazole?
4-(4-fluorophenoxy)-1-(pyrrolidin-2-ylmethyl)pyrazole has a molecular weight of 261.30 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-1-(pyrrolidin-2-ylmethyl)pyrazole is sourced from PubChem (CID 117125005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).