ethyl 4-[1-(difluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate

C12H16F2N4O3 — CID 4866590

IUPACethyl 4-[1-(difluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccn(C(F)F)n2)CC1
InChIInChI=1S/C12H16F2N4O3/c1-2-21-12(20)17-7-5-16(6-8-17)10(19)9-3-4-18(15-9)11(13)14/h3-4,11H,2,5-8H2,1H3
InChIKeyARICFAJDZMJFSZ-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.19
Rot. Bonds3

About ethyl 4-[1-(difluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(difluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate (PubChem CID 4866590) has the molecular formula C12H16F2N4O3 and a molecular weight of 302.28 g/mol. Its IUPAC name is ethyl 4-[1-(difluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(difluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
PubChem CID4866590
Molecular FormulaC12H16F2N4O3
Molecular Weight302.28 g/mol
Exact Mass302.12
IUPAC Nameethyl 4-[1-(difluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccn(C(F)F)n2)CC1
InChIInChI=1S/C12H16F2N4O3/c1-2-21-12(20)17-7-5-16(6-8-17)10(19)9-3-4-18(15-9)11(13)14/h3-4,11H,2,5-8H2,1H3
InChIKeyARICFAJDZMJFSZ-UHFFFAOYSA-N
XLogP1.19
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(difluoromethyl)pyrazol-3-yl]-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methanone
CID 97204545
[1-(difluoromethyl)pyrazol-3-yl]-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]methanone
CID 46969146
ethyl 4-(6-methylpyridazine-3-carbonyl)piperazine-1-carboxylate
CID 110705248
[1-[1-(difluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 70713232
[1-(difluoromethyl)pyrazol-3-yl]-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methanone
CID 133128219
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone
CID 70776141
(4-methylpiperazin-1-yl)-(1-propan-2-ylpyrazol-3-yl)methanone
CID 59729279
ethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109098906
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone
CID 19293178
ethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
CID 103874999
ethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 19472906
ethyl 4-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 19472796

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(difluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(difluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate (CID 4866590) is ethyl 4-[1-(difluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(difluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(difluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccn(C(F)F)n2)CC1.
What is the InChIKey of ethyl 4-[1-(difluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is ARICFAJDZMJFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4O3/c1-2-21-12(20)17-7-5-16(6-8-17)10(19)9-3-4-18(15-9)11(13)14/h3-4,11H,2,5-8H2,1H3.
What are the key properties of ethyl 4-[1-(difluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(difluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 302.28 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(difluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 4866590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).