[1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone

C21H28ClN5O — CID 118450658

IUPAC[1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCCN1C(=O)C1CCN(c2cnccc2-n2cc(Cl)cn2)CC1
InChIInChI=1S/C21H28ClN5O/c1-15(2)18-4-3-9-26(18)21(28)16-6-10-25(11-7-16)20-13-23-8-5-19(20)27-14-17(22)12-24-27/h5,8,12-16,18H,3-4,6-7,9-11H2,1-2H3
InChIKeyXRBFCCGEZNWCSU-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.78
Rot. Bonds4

About [1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone

[1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone (PubChem CID 118450658) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is [1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
PubChem CID118450658
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name[1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCCN1C(=O)C1CCN(c2cnccc2-n2cc(Cl)cn2)CC1
InChIInChI=1S/C21H28ClN5O/c1-15(2)18-4-3-9-26(18)21(28)16-6-10-25(11-7-16)20-13-23-8-5-19(20)27-14-17(22)12-24-27/h5,8,12-16,18H,3-4,6-7,9-11H2,1-2H3
InChIKeyXRBFCCGEZNWCSU-UHFFFAOYSA-N
XLogP3.78
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone (CID 118450658) is [1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone is CC(C)C1CCCN1C(=O)C1CCN(c2cnccc2-n2cc(Cl)cn2)CC1.
What is the InChIKey of [1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is XRBFCCGEZNWCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O/c1-15(2)18-4-3-9-26(18)21(28)16-6-10-25(11-7-16)20-13-23-8-5-19(20)27-14-17(22)12-24-27/h5,8,12-16,18H,3-4,6-7,9-11H2,1-2H3.
What are the key properties of [1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone?
[1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 401.94 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 118450658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).