N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide

C22H31N5O2 — CID 87000312

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)N1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C22H31N5O2/c1-16-19(17(2)27(24-16)18-9-7-6-8-10-18)15-23-21(29)26-13-11-25(12-14-26)20(28)22(3,4)5/h6-10H,11-15H2,1-5H3,(H,23,29)
InChIKeyVIQFQHNORMPQDI-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.89
Rot. Bonds3

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide (PubChem CID 87000312) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
PubChem CID87000312
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)N1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C22H31N5O2/c1-16-19(17(2)27(24-16)18-9-7-6-8-10-18)15-23-21(29)26-13-11-25(12-14-26)20(28)22(3,4)5/h6-10H,11-15H2,1-5H3,(H,23,29)
InChIKeyVIQFQHNORMPQDI-UHFFFAOYSA-N
XLogP2.89
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 110810660
ethyl 4-[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164650
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxypropanamide
CID 35760836
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 99699804
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-oxo-4-phenylbutanamide
CID 134013965
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110907001
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378964
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331795
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-phenoxybutanamide
CID 46653199
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 19481238
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
CID 78879963
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473347

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide (CID 87000312) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)N1CCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide?
The InChIKey is VIQFQHNORMPQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-16-19(17(2)27(24-16)18-9-7-6-8-10-18)15-23-21(29)26-13-11-25(12-14-26)20(28)22(3,4)5/h6-10H,11-15H2,1-5H3,(H,23,29).
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 87000312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).