ethyl (3S)-3-[[3-(diethylaminomethyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C24H30N4O3 — CID 52881144

IUPACethyl (3S)-3-[[3-(diethylaminomethyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)[C@H](C(=O)Nc2cccc(CN(CC)CC)c2)C1
InChIInChI=1S/C24H30N4O3/c1-4-27(5-2)17-18-11-10-12-19(15-18)25-23(29)22-16-21(24(30)31-6-3)26-28(22)20-13-8-7-9-14-20/h7-15,22H,4-6,16-17H2,1-3H3,(H,25,29)/t22-/m0/s1
InChIKeyDPZNUWRBZMNAQE-QFIPXVFZSA-N
MW422.53 g/mol
LogP3.66
Rot. Bonds9

About ethyl (3S)-3-[[3-(diethylaminomethyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl (3S)-3-[[3-(diethylaminomethyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 52881144) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl (3S)-3-[[3-(diethylaminomethyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[[3-(diethylaminomethyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID52881144
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Nameethyl (3S)-3-[[3-(diethylaminomethyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)[C@H](C(=O)Nc2cccc(CN(CC)CC)c2)C1
InChIInChI=1S/C24H30N4O3/c1-4-27(5-2)17-18-11-10-12-19(15-18)25-23(29)22-16-21(24(30)31-6-3)26-28(22)20-13-8-7-9-14-20/h7-15,22H,4-6,16-17H2,1-3H3,(H,25,29)/t22-/m0/s1
InChIKeyDPZNUWRBZMNAQE-QFIPXVFZSA-N
XLogP3.66
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[3-(diethylaminomethyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl (3S)-3-[[3-(diethylaminomethyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 52881144) is ethyl (3S)-3-[[3-(diethylaminomethyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[[3-(diethylaminomethyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl (3S)-3-[[3-(diethylaminomethyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)[C@H](C(=O)Nc2cccc(CN(CC)CC)c2)C1.
What is the InChIKey of ethyl (3S)-3-[[3-(diethylaminomethyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is DPZNUWRBZMNAQE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-4-27(5-2)17-18-11-10-12-19(15-18)25-23(29)22-16-21(24(30)31-6-3)26-28(22)20-13-8-7-9-14-20/h7-15,22H,4-6,16-17H2,1-3H3,(H,25,29)/t22-/m0/s1.
What are the key properties of ethyl (3S)-3-[[3-(diethylaminomethyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl (3S)-3-[[3-(diethylaminomethyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[3-(diethylaminomethyl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 52881144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).