ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate

C27H31N3O3 — CID 46082030

IUPACethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(CC)CC)n(-c2ccc(C(=O)NC3CCc4ccccc43)cc2)n1
InChIInChI=1S/C27H31N3O3/c1-4-18(5-2)25-17-24(27(32)33-6-3)29-30(25)21-14-11-20(12-15-21)26(31)28-23-16-13-19-9-7-8-10-22(19)23/h7-12,14-15,17-18,23H,4-6,13,16H2,1-3H3,(H,28,31)
InChIKeyDNDQAYWHRXMBDF-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.37
Rot. Bonds8

About ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate

ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate (PubChem CID 46082030) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate
PubChem CID46082030
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Nameethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(CC)CC)n(-c2ccc(C(=O)NC3CCc4ccccc43)cc2)n1
InChIInChI=1S/C27H31N3O3/c1-4-18(5-2)25-17-24(27(32)33-6-3)29-30(25)21-14-11-20(12-15-21)26(31)28-23-16-13-19-9-7-8-10-22(19)23/h7-12,14-15,17-18,23H,4-6,13,16H2,1-3H3,(H,28,31)
InChIKeyDNDQAYWHRXMBDF-UHFFFAOYSA-N
XLogP5.37
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-(2-methylphenyl)pyrazole-3-carboxylate
CID 46082552
ethyl 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate
CID 46081816
ethyl 1-[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]-5-pentan-3-ylpyrazole-3-carboxylate
CID 92761218
ethyl 4-(2,3-dihydro-1H-inden-1-ylamino)benzoate
CID 43321711
ethyl 5-propan-2-yl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate
CID 22831913
ethyl 5-[(2S)-butan-2-yl]-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate
CID 92770915
ethyl N-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]phenyl]carbamate
CID 9210778
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-ethoxyphenyl)triazole-4-carboxamide
CID 92702195
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2512294
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
N-(2,3-dihydro-1H-inden-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 18103852
ethyl 5-butan-2-yl-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082487

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate (CID 46082030) is ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(C(CC)CC)n(-c2ccc(C(=O)NC3CCc4ccccc43)cc2)n1.
What is the InChIKey of ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate?
The InChIKey is DNDQAYWHRXMBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-4-18(5-2)25-17-24(27(32)33-6-3)29-30(25)21-14-11-20(12-15-21)26(31)28-23-16-13-19-9-7-8-10-22(19)23/h7-12,14-15,17-18,23H,4-6,13,16H2,1-3H3,(H,28,31).
What are the key properties of ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate?
ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-5-pentan-3-ylpyrazole-3-carboxylate is sourced from PubChem (CID 46082030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).