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

C26H27N5O4 — CID 19404561

IUPACpropan-2-yl 1-ethyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2ccn(COc3ccc(-c4ccccc4)cc3)n2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C26H27N5O4/c1-4-30-16-23(24(29-30)26(33)35-18(2)3)27-25(32)22-14-15-31(28-22)17-34-21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-16,18H,4,17H2,1-3H3,(H,27,32)
InChIKeyJKODAHRKGOBNGP-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.62
Rot. Bonds9

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

propan-2-yl 1-ethyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate (PubChem CID 19404561) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is propan-2-yl 1-ethyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-ethyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate
PubChem CID19404561
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Namepropan-2-yl 1-ethyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2ccn(COc3ccc(-c4ccccc4)cc3)n2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C26H27N5O4/c1-4-30-16-23(24(29-30)26(33)35-18(2)3)27-25(32)22-14-15-31(28-22)17-34-21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-16,18H,4,17H2,1-3H3,(H,27,32)
InChIKeyJKODAHRKGOBNGP-UHFFFAOYSA-N
XLogP4.62
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-ethyl-N-(2-methylpropyl)-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxamide
CID 19273568
propan-2-yl 4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404548
methyl 1-ethyl-4-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate
CID 19273262
methyl 1-ethyl-4-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate
CID 19269450
4-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19280369
1-ethyl-4-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxamide
CID 19273181
N-(2-ethoxyphenyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 35325576
propan-2-yl 4-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404559
4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-propylpyrazole-3-carboxamide
CID 19400129
1-[(4-phenylphenoxy)methyl]-N-(2-phenylsulfanylphenyl)pyrazole-3-carboxamide
CID 19273348
1-[(4-tert-butylphenoxy)methyl]-N-(4-phenylphenyl)pyrazole-3-carboxamide
CID 19273730
N-(3-hydroxyphenyl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273626

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-ethyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 1-ethyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate (CID 19404561) is propan-2-yl 1-ethyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 1-ethyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 1-ethyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate is CCn1cc(NC(=O)c2ccn(COc3ccc(-c4ccccc4)cc3)n2)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 1-ethyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate?
The InChIKey is JKODAHRKGOBNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-4-30-16-23(24(29-30)26(33)35-18(2)3)27-25(32)22-14-15-31(28-22)17-34-21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-16,18H,4,17H2,1-3H3,(H,27,32).
What are the key properties of propan-2-yl 1-ethyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate?
propan-2-yl 1-ethyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate has a molecular weight of 473.53 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-ethyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 19404561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).