propan-2-yl 1-ethyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-3-carboxylate

C20H23N5O3 — CID 19404512

IUPACpropan-2-yl 1-ethyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2cccc(Cn3cccn3)c2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C20H23N5O3/c1-4-24-13-17(18(23-24)20(27)28-14(2)3)22-19(26)16-8-5-7-15(11-16)12-25-10-6-9-21-25/h5-11,13-14H,4,12H2,1-3H3,(H,22,26)
InChIKeyGEHFHOFHIFFERK-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.97
Rot. Bonds7

About propan-2-yl 1-ethyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-3-carboxylate

propan-2-yl 1-ethyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-3-carboxylate (PubChem CID 19404512) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is propan-2-yl 1-ethyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-ethyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-3-carboxylate
PubChem CID19404512
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Namepropan-2-yl 1-ethyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2cccc(Cn3cccn3)c2)c(C(=O)OC(C)C)n1
InChIInChI=1S/C20H23N5O3/c1-4-24-13-17(18(23-24)20(27)28-14(2)3)22-19(26)16-8-5-7-15(11-16)12-25-10-6-9-21-25/h5-11,13-14H,4,12H2,1-3H3,(H,22,26)
InChIKeyGEHFHOFHIFFERK-UHFFFAOYSA-N
XLogP2.97
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404494
propan-2-yl 4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404509
propan-2-yl 1-ethyl-4-[(4-methoxy-3-nitrobenzoyl)amino]pyrazole-3-carboxylate
CID 19404379
propan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404491
propan-2-yl 4-(butanoylamino)-1-ethylpyrazole-3-carboxylate
CID 19404584
propan-2-yl 1-ethyl-4-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate
CID 19402731
propan-2-yl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404351
propan-2-yl 4-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-1-ethylpyrazole-3-carboxylate
CID 19404390
4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19402628
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(pyrazol-1-ylmethyl)benzamide
CID 19336525
1-ethyl-N-(2-methylpropyl)-4-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]pyrazole-3-carboxamide
CID 19402547
propan-2-yl 4-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404559

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-ethyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 1-ethyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-3-carboxylate (CID 19404512) is propan-2-yl 1-ethyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 1-ethyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 1-ethyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-3-carboxylate is CCn1cc(NC(=O)c2cccc(Cn3cccn3)c2)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 1-ethyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-3-carboxylate?
The InChIKey is GEHFHOFHIFFERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-4-24-13-17(18(23-24)20(27)28-14(2)3)22-19(26)16-8-5-7-15(11-16)12-25-10-6-9-21-25/h5-11,13-14H,4,12H2,1-3H3,(H,22,26).
What are the key properties of propan-2-yl 1-ethyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-3-carboxylate?
propan-2-yl 1-ethyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-3-carboxylate has a molecular weight of 381.44 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-ethyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 19404512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).