ethyl 4-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoyl]piperazine-1-carboxylate

C18H20ClN5O5 — CID 19584109

IUPACethyl 4-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)cc2)CC1
InChIInChI=1S/C18H20ClN5O5/c1-2-29-18(26)22-9-7-21(8-10-22)17(25)14-5-3-13(4-6-14)11-23-12-15(19)16(20-23)24(27)28/h3-6,12H,2,7-11H2,1H3
InChIKeyXFRJNZRSVUCMPY-UHFFFAOYSA-N
MW421.84 g/mol
LogP2.41
Rot. Bonds5

About ethyl 4-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoyl]piperazine-1-carboxylate

ethyl 4-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoyl]piperazine-1-carboxylate (PubChem CID 19584109) has the molecular formula C18H20ClN5O5 and a molecular weight of 421.84 g/mol. Its IUPAC name is ethyl 4-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoyl]piperazine-1-carboxylate
PubChem CID19584109
Molecular FormulaC18H20ClN5O5
Molecular Weight421.84 g/mol
Exact Mass421.12
IUPAC Nameethyl 4-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)cc2)CC1
InChIInChI=1S/C18H20ClN5O5/c1-2-29-18(26)22-9-7-21(8-10-22)17(25)14-5-3-13(4-6-14)11-23-12-15(19)16(20-23)24(27)28/h3-6,12H,2,7-11H2,1H3
InChIKeyXFRJNZRSVUCMPY-UHFFFAOYSA-N
XLogP2.41
TPSA110.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
CID 17024843
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)benzamide
CID 17023932
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 17023982
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
ethyl 4-[4-(methoxymethyl)benzoyl]piperazine-1-carboxylate
CID 9173331
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19325394
4-chloro-1-[(3-methylphenyl)methyl]-3-nitropyrazole
CID 2991992
3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate
CID 6949091
3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzohydrazide
CID 7022236
[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 39566627
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole
CID 82930503

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoyl]piperazine-1-carboxylate (CID 19584109) is ethyl 4-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is XFRJNZRSVUCMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O5/c1-2-29-18(26)22-9-7-21(8-10-22)17(25)14-5-3-13(4-6-14)11-23-12-15(19)16(20-23)24(27)28/h3-6,12H,2,7-11H2,1H3.
What are the key properties of ethyl 4-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 421.84 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19584109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).