[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone

C25H30ClN5O — CID 55360910

IUPAC[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)N3CCN(Cc4ccc(C(C)C)cc4)CC3)n2)n1
InChIInChI=1S/C25H30ClN5O/c1-17(2)21-7-5-20(6-8-21)16-29-11-13-30(14-12-29)25(32)24-22(26)9-10-23(27-24)31-19(4)15-18(3)28-31/h5-10,15,17H,11-14,16H2,1-4H3
InChIKeyAONVNAKQCWABAF-UHFFFAOYSA-N
MW452.00 g/mol
LogP4.62
Rot. Bonds5

About [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone

[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 55360910) has the molecular formula C25H30ClN5O and a molecular weight of 452.00 g/mol. Its IUPAC name is [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID55360910
Molecular FormulaC25H30ClN5O
Molecular Weight452.00 g/mol
Exact Mass451.21
IUPAC Name[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)N3CCN(Cc4ccc(C(C)C)cc4)CC3)n2)n1
InChIInChI=1S/C25H30ClN5O/c1-17(2)21-7-5-20(6-8-21)16-29-11-13-30(14-12-29)25(32)24-22(26)9-10-23(27-24)31-19(4)15-18(3)28-31/h5-10,15,17H,11-14,16H2,1-4H3
InChIKeyAONVNAKQCWABAF-UHFFFAOYSA-N
XLogP4.62
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone (CID 55360910) is [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)N3CCN(Cc4ccc(C(C)C)cc4)CC3)n2)n1.
What is the InChIKey of [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is AONVNAKQCWABAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O/c1-17(2)21-7-5-20(6-8-21)16-29-11-13-30(14-12-29)25(32)24-22(26)9-10-23(27-24)31-19(4)15-18(3)28-31/h5-10,15,17H,11-14,16H2,1-4H3.
What are the key properties of [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone?
[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 452.00 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55360910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).