methyl 4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;hydrochloride

C18H22ClN5O4 — CID 67547916

IUPACmethyl 4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CN(C(=O)CNC(=O)c2cc(-c3ccccc3)n[nH]2)CCN1.Cl
InChIInChI=1S/C18H21N5O4.ClH/c1-27-18(26)15-11-23(8-7-19-15)16(24)10-20-17(25)14-9-13(21-22-14)12-5-3-2-4-6-12;/h2-6,9,15,19H,7-8,10-11H2,1H3,(H,20,25)(H,21,22);1H
InChIKeyFOLIVGJQGSPAFF-UHFFFAOYSA-N
MW407.86 g/mol
LogP0.20
Rot. Bonds5

About methyl 4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;hydrochloride

methyl 4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;hydrochloride (PubChem CID 67547916) has the molecular formula C18H22ClN5O4 and a molecular weight of 407.86 g/mol. Its IUPAC name is methyl 4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;hydrochloride
PubChem CID67547916
Molecular FormulaC18H22ClN5O4
Molecular Weight407.86 g/mol
Exact Mass407.14
IUPAC Namemethyl 4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CN(C(=O)CNC(=O)c2cc(-c3ccccc3)n[nH]2)CCN1.Cl
InChIInChI=1S/C18H21N5O4.ClH/c1-27-18(26)15-11-23(8-7-19-15)16(24)10-20-17(25)14-9-13(21-22-14)12-5-3-2-4-6-12;/h2-6,9,15,19H,7-8,10-11H2,1H3,(H,20,25)(H,21,22);1H
InChIKeyFOLIVGJQGSPAFF-UHFFFAOYSA-N
XLogP0.20
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;hydrochloride?
The IUPAC name of methyl 4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;hydrochloride (CID 67547916) is methyl 4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;hydrochloride is COC(=O)C1CN(C(=O)CNC(=O)c2cc(-c3ccccc3)n[nH]2)CCN1.Cl.
What is the InChIKey of methyl 4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;hydrochloride?
The InChIKey is FOLIVGJQGSPAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4.ClH/c1-27-18(26)15-11-23(8-7-19-15)16(24)10-20-17(25)14-9-13(21-22-14)12-5-3-2-4-6-12;/h2-6,9,15,19H,7-8,10-11H2,1H3,(H,20,25)(H,21,22);1H.
What are the key properties of methyl 4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;hydrochloride?
methyl 4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;hydrochloride has a molecular weight of 407.86 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;hydrochloride is sourced from PubChem (CID 67547916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).