propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate

C14H18ClN5O3 — CID 19404536

IUPACpropan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)Cn2cc(Cl)cn2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C14H18ClN5O3/c1-4-19-7-11(13(18-19)14(22)23-9(2)3)17-12(21)8-20-6-10(15)5-16-20/h5-7,9H,4,8H2,1-3H3,(H,17,21)
InChIKeyOJYDNOZVRTUGEK-UHFFFAOYSA-N
MW339.78 g/mol
LogP1.96
Rot. Bonds6

About propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate

propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19404536) has the molecular formula C14H18ClN5O3 and a molecular weight of 339.78 g/mol. Its IUPAC name is propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
PubChem CID19404536
Molecular FormulaC14H18ClN5O3
Molecular Weight339.78 g/mol
Exact Mass339.11
IUPAC Namepropan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)Cn2cc(Cl)cn2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C14H18ClN5O3/c1-4-19-7-11(13(18-19)14(22)23-9(2)3)17-12(21)8-20-6-10(15)5-16-20/h5-7,9H,4,8H2,1-3H3,(H,17,21)
InChIKeyOJYDNOZVRTUGEK-UHFFFAOYSA-N
XLogP1.96
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19525036
propan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate
CID 19404584
methyl 1-ethyl-4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate
CID 19516093
propan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19404429
methyl 4-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19520772
propan-2-yl 4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate
CID 19344738
propan-2-yl 4-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404559
propan-2-yl 1-ethyl-4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazole-3-carboxylate
CID 19404475
2-(4-chloropyrazol-1-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]acetamide
CID 19524922
propan-2-yl 1-ethyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxylate
CID 19404570
propan-2-yl 4-[(2,4-dichloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-1-ethylpyrazole-3-carboxylate
CID 19404499
propan-2-yl 1-ethyl-4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]pyrazole-3-carboxylate
CID 135733107

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate (CID 19404536) is propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)Cn2cc(Cl)cn2)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is OJYDNOZVRTUGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O3/c1-4-19-7-11(13(18-19)14(22)23-9(2)3)17-12(21)8-20-6-10(15)5-16-20/h5-7,9H,4,8H2,1-3H3,(H,17,21).
What are the key properties of propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate?
propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 339.78 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19404536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).