ethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

C20H27N3O4 — CID 71849193

IUPACethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCC(O)CC(C)C)cc2)c1C
InChIInChI=1S/C20H27N3O4/c1-5-27-20(26)18-12-22-23(14(18)4)16-8-6-15(7-9-16)19(25)21-11-17(24)10-13(2)3/h6-9,12-13,17,24H,5,10-11H2,1-4H3,(H,21,25)
InChIKeyJBCUDOQCIKBTGP-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.49
Rot. Bonds8

About ethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 71849193) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID71849193
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nameethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCC(O)CC(C)C)cc2)c1C
InChIInChI=1S/C20H27N3O4/c1-5-27-20(26)18-12-22-23(14(18)4)16-8-6-15(7-9-16)19(25)21-11-17(24)10-13(2)3/h6-9,12-13,17,24H,5,10-11H2,1-4H3,(H,21,25)
InChIKeyJBCUDOQCIKBTGP-UHFFFAOYSA-N
XLogP2.49
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[4-(2-hydroxyethylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 78867948
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CID 55833238
ethyl 5-methyl-1-[4-(pentan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46403241
ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 43070287
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CID 168596552
ethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46429346
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
ethyl 5-methyl-1-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 43070258
ethyl 5-methyl-1-[4-(1-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 55649826
ethyl 5-methyl-1-[4-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 56536653
ethyl 1-[4-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 43070191
ethyl 5-methyl-1-[4-[[4-(phenylcarbamoylamino)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (CID 71849193) is ethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)NCC(O)CC(C)C)cc2)c1C.
What is the InChIKey of ethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is JBCUDOQCIKBTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-5-27-20(26)18-12-22-23(14(18)4)16-8-6-15(7-9-16)19(25)21-11-17(24)10-13(2)3/h6-9,12-13,17,24H,5,10-11H2,1-4H3,(H,21,25).
What are the key properties of ethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 71849193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).