[4-[4-(4-chlorophenyl)pyrazol-1-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C25H27ClN4O — CID 11690629

IUPAC[4-[4-(4-chlorophenyl)pyrazol-1-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-n2cc(-c3ccc(Cl)cc3)cn2)cc1)N1CCCC1CN1CCCC1
InChIInChI=1S/C25H27ClN4O/c26-22-9-5-19(6-10-22)21-16-27-30(17-21)23-11-7-20(8-12-23)25(31)29-15-3-4-24(29)18-28-13-1-2-14-28/h5-12,16-17,24H,1-4,13-15,18H2
InChIKeyLABAWPYXTWPWOB-UHFFFAOYSA-N
MW434.97 g/mol
LogP4.89
Rot. Bonds5

About [4-[4-(4-chlorophenyl)pyrazol-1-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[4-[4-(4-chlorophenyl)pyrazol-1-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 11690629) has the molecular formula C25H27ClN4O and a molecular weight of 434.97 g/mol. Its IUPAC name is [4-[4-(4-chlorophenyl)pyrazol-1-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[4-(4-chlorophenyl)pyrazol-1-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID11690629
Molecular FormulaC25H27ClN4O
Molecular Weight434.97 g/mol
Exact Mass434.19
IUPAC Name[4-[4-(4-chlorophenyl)pyrazol-1-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-n2cc(-c3ccc(Cl)cc3)cn2)cc1)N1CCCC1CN1CCCC1
InChIInChI=1S/C25H27ClN4O/c26-22-9-5-19(6-10-22)21-16-27-30(17-21)23-11-7-20(8-12-23)25(31)29-15-3-4-24(29)18-28-13-1-2-14-28/h5-12,16-17,24H,1-4,13-15,18H2
InChIKeyLABAWPYXTWPWOB-UHFFFAOYSA-N
XLogP4.89
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-chlorophenyl)pyrazol-1-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[4-(4-chlorophenyl)pyrazol-1-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 11690629) is [4-[4-(4-chlorophenyl)pyrazol-1-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[4-(4-chlorophenyl)pyrazol-1-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[4-(4-chlorophenyl)pyrazol-1-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(-n2cc(-c3ccc(Cl)cc3)cn2)cc1)N1CCCC1CN1CCCC1.
What is the InChIKey of [4-[4-(4-chlorophenyl)pyrazol-1-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LABAWPYXTWPWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O/c26-22-9-5-19(6-10-22)21-16-27-30(17-21)23-11-7-20(8-12-23)25(31)29-15-3-4-24(29)18-28-13-1-2-14-28/h5-12,16-17,24H,1-4,13-15,18H2.
What are the key properties of [4-[4-(4-chlorophenyl)pyrazol-1-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[4-[4-(4-chlorophenyl)pyrazol-1-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 434.97 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-chlorophenyl)pyrazol-1-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 11690629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).