[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

C21H25ClN4O4 — CID 3310419

IUPAC[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C21H25ClN4O4/c1-13-17(18(22)26(25-13)16-11-7-4-8-12-16)20(28)30-14(2)19(27)24-21(29)23-15-9-5-3-6-10-15/h4,7-8,11-12,14-15H,3,5-6,9-10H2,1-2H3,(H2,23,24,27,29)
InChIKeyKRTJMXTZIKTTSD-UHFFFAOYSA-N
MW432.91 g/mol
LogP3.54
Rot. Bonds5

About [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 3310419) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID3310419
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Name[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C21H25ClN4O4/c1-13-17(18(22)26(25-13)16-11-7-4-8-12-16)20(28)30-14(2)19(27)24-21(29)23-15-9-5-3-6-10-15/h4,7-8,11-12,14-15H,3,5-6,9-10H2,1-2H3,(H2,23,24,27,29)
InChIKeyKRTJMXTZIKTTSD-UHFFFAOYSA-N
XLogP3.54
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (CID 3310419) is [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is KRTJMXTZIKTTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4/c1-13-17(18(22)26(25-13)16-11-7-4-8-12-16)20(28)30-14(2)19(27)24-21(29)23-15-9-5-3-6-10-15/h4,7-8,11-12,14-15H,3,5-6,9-10H2,1-2H3,(H2,23,24,27,29).
What are the key properties of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 432.91 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 3310419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).