propan-2-yl 4-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate

C20H22ClN5O4 — CID 19404559

IUPACpropan-2-yl 4-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2ccnn2COc2ccc(Cl)cc2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C20H22ClN5O4/c1-4-25-11-16(18(24-25)20(28)30-13(2)3)23-19(27)17-9-10-22-26(17)12-29-15-7-5-14(21)6-8-15/h5-11,13H,4,12H2,1-3H3,(H,23,27)
InChIKeyCLMNDRXWIWWWGA-UHFFFAOYSA-N
MW431.88 g/mol
LogP3.61
Rot. Bonds8

About propan-2-yl 4-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate

propan-2-yl 4-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19404559) has the molecular formula C20H22ClN5O4 and a molecular weight of 431.88 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
PubChem CID19404559
Molecular FormulaC20H22ClN5O4
Molecular Weight431.88 g/mol
Exact Mass431.14
IUPAC Namepropan-2-yl 4-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2ccnn2COc2ccc(Cl)cc2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C20H22ClN5O4/c1-4-25-11-16(18(24-25)20(28)30-13(2)3)23-19(27)17-9-10-22-26(17)12-29-15-7-5-14(21)6-8-15/h5-11,13H,4,12H2,1-3H3,(H,23,27)
InChIKeyCLMNDRXWIWWWGA-UHFFFAOYSA-N
XLogP3.61
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-propylpyrazole-3-carboxamide
CID 19400126
2-[(4-chlorophenoxy)methyl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]pyrazole-3-carboxamide
CID 19507426
propan-2-yl 1-ethyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate
CID 19404561
N-butan-2-yl-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19507416
propan-2-yl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404351
2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19507567
propan-2-yl 4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404548
propan-2-yl 4-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404402
propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404536
4-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19280369
2-[(4-chlorophenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)pyrazole-3-carboxamide
CID 19507397
propan-2-yl 4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404461

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 4-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate (CID 19404559) is propan-2-yl 4-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 4-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)c2ccnn2COc2ccc(Cl)cc2)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 4-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is CLMNDRXWIWWWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O4/c1-4-25-11-16(18(24-25)20(28)30-13(2)3)23-19(27)17-9-10-22-26(17)12-29-15-7-5-14(21)6-8-15/h5-11,13H,4,12H2,1-3H3,(H,23,27).
What are the key properties of propan-2-yl 4-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
propan-2-yl 4-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 431.88 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19404559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).