methyl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate

C20H25N5O4 — CID 141493504

IUPACmethyl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1cccc(CN2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C20H25N5O4/c1-14(26)25-9-7-24(8-10-25)12-15-5-4-6-16(11-15)19(27)21-17-13-23(2)22-18(17)20(28)29-3/h4-6,11,13H,7-10,12H2,1-3H3,(H,21,27)
InChIKeyNFQBYYFNLQNCNG-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.12
Rot. Bonds5

About methyl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate

methyl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate (PubChem CID 141493504) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is methyl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
PubChem CID141493504
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Namemethyl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1cccc(CN2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C20H25N5O4/c1-14(26)25-9-7-24(8-10-25)12-15-5-4-6-16(11-15)19(27)21-17-13-23(2)22-18(17)20(28)29-3/h4-6,11,13H,7-10,12H2,1-3H3,(H,21,27)
InChIKeyNFQBYYFNLQNCNG-UHFFFAOYSA-N
XLogP1.12
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazole-5-carboxylate
CID 141493475
methyl 4-[[3-[[3-[(1E,3E)-5-amino-4-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
CID 129035366
methyl 4-[(2,6-dimethoxybenzoyl)amino]-1-methylpyrazole-3-carboxylate
CID 19341646
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966
methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43922648
methyl 4-methyl-3-[[3-(morpholin-4-ylmethyl)benzoyl]amino]benzoate
CID 30396966
methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
CID 59382052
methyl 4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
CID 19341620
methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate
CID 19341726
1,5-dimethyl-4-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxylic acid
CID 175015464
methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate
CID 108743743
N-(2-methoxyphenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43920263

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate (CID 141493504) is methyl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate is COC(=O)c1nn(C)cc1NC(=O)c1cccc(CN2CCN(C(C)=O)CC2)c1.
What is the InChIKey of methyl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The InChIKey is NFQBYYFNLQNCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-14(26)25-9-7-24(8-10-25)12-15-5-4-6-16(11-15)19(27)21-17-13-23(2)22-18(17)20(28)29-3/h4-6,11,13H,7-10,12H2,1-3H3,(H,21,27).
What are the key properties of methyl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
methyl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 141493504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).