ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate;hydrochloride

C13H22ClN5O3 — CID 25057765

IUPACethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc(NC(=O)CN2CCN(C)CC2)n[nH]1.Cl
InChIInChI=1S/C13H21N5O3.ClH/c1-3-21-13(20)10-8-11(16-15-10)14-12(19)9-18-6-4-17(2)5-7-18;/h8H,3-7,9H2,1-2H3,(H2,14,15,16,19);1H
InChIKeyXCOZFYFCCNADEX-UHFFFAOYSA-N
MW331.80 g/mol
LogP0.19
Rot. Bonds5

About ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate;hydrochloride

ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate;hydrochloride (PubChem CID 25057765) has the molecular formula C13H22ClN5O3 and a molecular weight of 331.80 g/mol. Its IUPAC name is ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate;hydrochloride
PubChem CID25057765
Molecular FormulaC13H22ClN5O3
Molecular Weight331.80 g/mol
Exact Mass331.14
IUPAC Nameethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc(NC(=O)CN2CCN(C)CC2)n[nH]1.Cl
InChIInChI=1S/C13H21N5O3.ClH/c1-3-21-13(20)10-8-11(16-15-10)14-12(19)9-18-6-4-17(2)5-7-18;/h8H,3-7,9H2,1-2H3,(H2,14,15,16,19);1H
InChIKeyXCOZFYFCCNADEX-UHFFFAOYSA-N
XLogP0.19
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate;hydrochloride?
The IUPAC name of ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate;hydrochloride (CID 25057765) is ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate;hydrochloride?
The canonical SMILES for ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate;hydrochloride is CCOC(=O)c1cc(NC(=O)CN2CCN(C)CC2)n[nH]1.Cl.
What is the InChIKey of ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate;hydrochloride?
The InChIKey is XCOZFYFCCNADEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3.ClH/c1-3-21-13(20)10-8-11(16-15-10)14-12(19)9-18-6-4-17(2)5-7-18;/h8H,3-7,9H2,1-2H3,(H2,14,15,16,19);1H.
What are the key properties of ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate;hydrochloride?
ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate;hydrochloride has a molecular weight of 331.80 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-pyrazole-5-carboxylate;hydrochloride is sourced from PubChem (CID 25057765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).