(2R)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)benzoyl]-4-(2-phenylethyl)piperazine-2-carboxamide

C25H29N5O3 — CID 124977353

IUPAC(2R)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)benzoyl]-4-(2-phenylethyl)piperazine-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCN(CCc3ccccc3)C[C@@H]2C(N)=O)cc1Cn1cccn1
InChIInChI=1S/C25H29N5O3/c1-33-23-9-8-20(16-21(23)17-29-12-5-11-27-29)25(32)30-15-14-28(18-22(30)24(26)31)13-10-19-6-3-2-4-7-19/h2-9,11-12,16,22H,10,13-15,17-18H2,1H3,(H2,26,31)/t22-/m1/s1
InChIKeyLLQIHPYEXBVWSG-JOCHJYFZSA-N
MW447.54 g/mol
LogP1.79
Rot. Bonds8

About (2R)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)benzoyl]-4-(2-phenylethyl)piperazine-2-carboxamide

(2R)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)benzoyl]-4-(2-phenylethyl)piperazine-2-carboxamide (PubChem CID 124977353) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is (2R)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)benzoyl]-4-(2-phenylethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)benzoyl]-4-(2-phenylethyl)piperazine-2-carboxamide
PubChem CID124977353
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name(2R)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)benzoyl]-4-(2-phenylethyl)piperazine-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCN(CCc3ccccc3)C[C@@H]2C(N)=O)cc1Cn1cccn1
InChIInChI=1S/C25H29N5O3/c1-33-23-9-8-20(16-21(23)17-29-12-5-11-27-29)25(32)30-15-14-28(18-22(30)24(26)31)13-10-19-6-3-2-4-7-19/h2-9,11-12,16,22H,10,13-15,17-18H2,1H3,(H2,26,31)/t22-/m1/s1
InChIKeyLLQIHPYEXBVWSG-JOCHJYFZSA-N
XLogP1.79
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)benzoyl]-4-(2-phenylethyl)piperazine-2-carboxamide
CID 124977354
4-benzyl-1-[3-methoxy-4-(pyridin-2-ylmethoxy)benzoyl]piperazine-2-carboxamide
CID 110151465
4-[4-methoxy-3-(pyrazol-1-ylmethyl)benzoyl]-N,1-dimethylpiperazine-2-carboxamide
CID 110086497
(2S)-4-benzyl-1-(2-methoxybenzoyl)piperazine-2-carboxamide
CID 124952150
(2R)-1-(2-methylpropanoyl)-4-(2-phenylethyl)piperazine-2-carboxamide
CID 124962044
(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891
furan-2-yl-[1-[4-methoxy-3-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]methanone
CID 110244568
(4-benzylpiperazin-1-yl)-(3-ethyl-4-methoxyphenyl)methanone
CID 23766923
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 46952277
4-(2-phenylethyl)-1-(1,3-thiazole-4-carbonyl)piperazine-2-carboxamide
CID 175658374
[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 95807248
[(3S)-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42216012

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)benzoyl]-4-(2-phenylethyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)benzoyl]-4-(2-phenylethyl)piperazine-2-carboxamide (CID 124977353) is (2R)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)benzoyl]-4-(2-phenylethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)benzoyl]-4-(2-phenylethyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)benzoyl]-4-(2-phenylethyl)piperazine-2-carboxamide is COc1ccc(C(=O)N2CCN(CCc3ccccc3)C[C@@H]2C(N)=O)cc1Cn1cccn1.
What is the InChIKey of (2R)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)benzoyl]-4-(2-phenylethyl)piperazine-2-carboxamide?
The InChIKey is LLQIHPYEXBVWSG-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-33-23-9-8-20(16-21(23)17-29-12-5-11-27-29)25(32)30-15-14-28(18-22(30)24(26)31)13-10-19-6-3-2-4-7-19/h2-9,11-12,16,22H,10,13-15,17-18H2,1H3,(H2,26,31)/t22-/m1/s1.
What are the key properties of (2R)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)benzoyl]-4-(2-phenylethyl)piperazine-2-carboxamide?
(2R)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)benzoyl]-4-(2-phenylethyl)piperazine-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)benzoyl]-4-(2-phenylethyl)piperazine-2-carboxamide is sourced from PubChem (CID 124977353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).