N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(4-chlorobenzoyl)piperidin-1-yl]acetamide

C27H31ClN4O2 — CID 55988727

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(4-chlorobenzoyl)piperidin-1-yl]acetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H31ClN4O2/c1-19-25(20(2)32(30-19)17-21-6-4-3-5-7-21)16-29-26(33)18-31-14-12-23(13-15-31)27(34)22-8-10-24(28)11-9-22/h3-11,23H,12-18H2,1-2H3,(H,29,33)
InChIKeyGIWGVCVGVUVYLQ-UHFFFAOYSA-N
MW479.02 g/mol
LogP4.41
Rot. Bonds8

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(4-chlorobenzoyl)piperidin-1-yl]acetamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(4-chlorobenzoyl)piperidin-1-yl]acetamide (PubChem CID 55988727) has the molecular formula C27H31ClN4O2 and a molecular weight of 479.02 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(4-chlorobenzoyl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(4-chlorobenzoyl)piperidin-1-yl]acetamide
PubChem CID55988727
Molecular FormulaC27H31ClN4O2
Molecular Weight479.02 g/mol
Exact Mass478.21
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(4-chlorobenzoyl)piperidin-1-yl]acetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H31ClN4O2/c1-19-25(20(2)32(30-19)17-21-6-4-3-5-7-21)16-29-26(33)18-31-14-12-23(13-15-31)27(34)22-8-10-24(28)11-9-22/h3-11,23H,12-18H2,1-2H3,(H,29,33)
InChIKeyGIWGVCVGVUVYLQ-UHFFFAOYSA-N
XLogP4.41
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.02
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(4-chlorobenzoyl)piperidin-1-yl]acetamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(4-chlorobenzoyl)piperidin-1-yl]acetamide (CID 55988727) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(4-chlorobenzoyl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(4-chlorobenzoyl)piperidin-1-yl]acetamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(4-chlorobenzoyl)piperidin-1-yl]acetamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN1CCC(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(4-chlorobenzoyl)piperidin-1-yl]acetamide?
The InChIKey is GIWGVCVGVUVYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O2/c1-19-25(20(2)32(30-19)17-21-6-4-3-5-7-21)16-29-26(33)18-31-14-12-23(13-15-31)27(34)22-8-10-24(28)11-9-22/h3-11,23H,12-18H2,1-2H3,(H,29,33).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(4-chlorobenzoyl)piperidin-1-yl]acetamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(4-chlorobenzoyl)piperidin-1-yl]acetamide has a molecular weight of 479.02 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(4-chlorobenzoyl)piperidin-1-yl]acetamide is sourced from PubChem (CID 55988727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).