(1-methyl-5-phenylpyrazol-3-yl)-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone

C27H32N4O2 — CID 127032786

IUPAC(1-methyl-5-phenylpyrazol-3-yl)-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone
SMILESCn1nc(C(=O)N2CCC(Oc3ccc(CN4CCCC4)cc3)CC2)cc1-c1ccccc1
InChIInChI=1S/C27H32N4O2/c1-29-26(22-7-3-2-4-8-22)19-25(28-29)27(32)31-17-13-24(14-18-31)33-23-11-9-21(10-12-23)20-30-15-5-6-16-30/h2-4,7-12,19,24H,5-6,13-18,20H2,1H3
InChIKeyZNNZYPQZGRGCGI-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.37
Rot. Bonds6

About (1-methyl-5-phenylpyrazol-3-yl)-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone

(1-methyl-5-phenylpyrazol-3-yl)-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone (PubChem CID 127032786) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (1-methyl-5-phenylpyrazol-3-yl)-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-methyl-5-phenylpyrazol-3-yl)-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone
PubChem CID127032786
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name(1-methyl-5-phenylpyrazol-3-yl)-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone
SMILESCn1nc(C(=O)N2CCC(Oc3ccc(CN4CCCC4)cc3)CC2)cc1-c1ccccc1
InChIInChI=1S/C27H32N4O2/c1-29-26(22-7-3-2-4-8-22)19-25(28-29)27(32)31-17-13-24(14-18-31)33-23-11-9-21(10-12-23)20-30-15-5-6-16-30/h2-4,7-12,19,24H,5-6,13-18,20H2,1H3
InChIKeyZNNZYPQZGRGCGI-UHFFFAOYSA-N
XLogP4.37
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-5-phenylpyrazol-3-yl)-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone?
The IUPAC name of (1-methyl-5-phenylpyrazol-3-yl)-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone (CID 127032786) is (1-methyl-5-phenylpyrazol-3-yl)-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone.
What is the SMILES notation for (1-methyl-5-phenylpyrazol-3-yl)-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone?
The canonical SMILES for (1-methyl-5-phenylpyrazol-3-yl)-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone is Cn1nc(C(=O)N2CCC(Oc3ccc(CN4CCCC4)cc3)CC2)cc1-c1ccccc1.
What is the InChIKey of (1-methyl-5-phenylpyrazol-3-yl)-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone?
The InChIKey is ZNNZYPQZGRGCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-29-26(22-7-3-2-4-8-22)19-25(28-29)27(32)31-17-13-24(14-18-31)33-23-11-9-21(10-12-23)20-30-15-5-6-16-30/h2-4,7-12,19,24H,5-6,13-18,20H2,1H3.
What are the key properties of (1-methyl-5-phenylpyrazol-3-yl)-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone?
(1-methyl-5-phenylpyrazol-3-yl)-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone has a molecular weight of 444.58 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5-phenylpyrazol-3-yl)-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone is sourced from PubChem (CID 127032786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).