2-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1,3-benzoxazole

C23H23ClN4O — CID 55410754

IUPAC2-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1,3-benzoxazole
SMILESCc1nn(-c2ccccc2)c(Cl)c1CN1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C23H23ClN4O/c1-16-19(22(24)28(26-16)18-7-3-2-4-8-18)15-27-13-11-17(12-14-27)23-25-20-9-5-6-10-21(20)29-23/h2-10,17H,11-15H2,1H3
InChIKeyOMRVKVULJLPJIM-UHFFFAOYSA-N
MW406.92 g/mol
LogP5.35
Rot. Bonds4

About 2-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1,3-benzoxazole

2-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1,3-benzoxazole (PubChem CID 55410754) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is 2-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1,3-benzoxazole
PubChem CID55410754
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name2-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1,3-benzoxazole
SMILESCc1nn(-c2ccccc2)c(Cl)c1CN1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C23H23ClN4O/c1-16-19(22(24)28(26-16)18-7-3-2-4-8-18)15-27-13-11-17(12-14-27)23-25-20-9-5-6-10-21(20)29-23/h2-10,17H,11-15H2,1H3
InChIKeyOMRVKVULJLPJIM-UHFFFAOYSA-N
XLogP5.35
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.92
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 86870595
4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 17409570
2-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]-1,3-benzoxazole
CID 17462415
1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-4-prop-1-en-2-ylpiperidine
CID 142170476
2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole
CID 55988052
[(2R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 110909353
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(1-benzylpiperidin-4-yl)propanamide
CID 55525539
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 42960378
6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 24909732
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 55354137
6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909725
2-[1-[5-(5-phenyltetrazol-2-yl)pentyl]piperidin-4-yl]-1,3-benzoxazole
CID 56550712

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1,3-benzoxazole (CID 55410754) is 2-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1,3-benzoxazole is Cc1nn(-c2ccccc2)c(Cl)c1CN1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of 2-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1,3-benzoxazole?
The InChIKey is OMRVKVULJLPJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-16-19(22(24)28(26-16)18-7-3-2-4-8-18)15-27-13-11-17(12-14-27)23-25-20-9-5-6-10-21(20)29-23/h2-10,17H,11-15H2,1H3.
What are the key properties of 2-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1,3-benzoxazole?
2-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1,3-benzoxazole has a molecular weight of 406.92 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 55410754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).