ethyl 5-[(4-benzylpiperazin-1-yl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate

C21H30N6O4 — CID 68899241

IUPACethyl 5-[(4-benzylpiperazin-1-yl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(C)O)c1NC(=O)NN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H30N6O4/c1-3-31-20(29)18-13-22-27(14-16(2)28)19(18)23-21(30)24-26-11-9-25(10-12-26)15-17-7-5-4-6-8-17/h4-8,13,16,28H,3,9-12,14-15H2,1-2H3,(H2,23,24,30)
InChIKeyIDVHDZVPJFEEGF-UHFFFAOYSA-N
MW430.51 g/mol
LogP1.29
Rot. Bonds8

About ethyl 5-[(4-benzylpiperazin-1-yl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate

ethyl 5-[(4-benzylpiperazin-1-yl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate (PubChem CID 68899241) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is ethyl 5-[(4-benzylpiperazin-1-yl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-benzylpiperazin-1-yl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate
PubChem CID68899241
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Nameethyl 5-[(4-benzylpiperazin-1-yl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(C)O)c1NC(=O)NN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H30N6O4/c1-3-31-20(29)18-13-22-27(14-16(2)28)19(18)23-21(30)24-26-11-9-25(10-12-26)15-17-7-5-4-6-8-17/h4-8,13,16,28H,3,9-12,14-15H2,1-2H3,(H2,23,24,30)
InChIKeyIDVHDZVPJFEEGF-UHFFFAOYSA-N
XLogP1.29
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate
CID 60768852
ethyl 5-[(2-fluorophenyl)carbamoylamino]-1-(2-hydroxybutyl)pyrazole-4-carboxylate
CID 25211122
ethyl 5-(2-ethoxyethylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
CID 16749230
ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(2-methoxyphenyl)carbamoylamino]pyrazole-4-carboxylate
CID 16749454
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
ethyl 5-[(4-fluorobenzoyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
CID 164510641
ethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]triazole-4-carboxylate
CID 142648033
ethyl 5-[(3-fluorobenzoyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
CID 164510725
ethyl 1-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate
CID 56575570
ethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate
CID 43840467
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
(1-benzyl-5-ethylpyrazol-4-yl)-(4-benzylpiperazin-1-yl)methanone
CID 78874147

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-benzylpiperazin-1-yl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-benzylpiperazin-1-yl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate (CID 68899241) is ethyl 5-[(4-benzylpiperazin-1-yl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-benzylpiperazin-1-yl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-benzylpiperazin-1-yl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(C)O)c1NC(=O)NN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 5-[(4-benzylpiperazin-1-yl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate?
The InChIKey is IDVHDZVPJFEEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O4/c1-3-31-20(29)18-13-22-27(14-16(2)28)19(18)23-21(30)24-26-11-9-25(10-12-26)15-17-7-5-4-6-8-17/h4-8,13,16,28H,3,9-12,14-15H2,1-2H3,(H2,23,24,30).
What are the key properties of ethyl 5-[(4-benzylpiperazin-1-yl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate?
ethyl 5-[(4-benzylpiperazin-1-yl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-benzylpiperazin-1-yl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate is sourced from PubChem (CID 68899241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).