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

C21H22N4O5 — CID 56508018

IUPACethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2ccc(NC(=O)OC)cc2)C1
InChIInChI=1S/C21H22N4O5/c1-3-30-20(27)17-13-18(25(24-17)16-7-5-4-6-8-16)19(26)22-14-9-11-15(12-10-14)23-21(28)29-2/h4-12,18H,3,13H2,1-2H3,(H,22,26)(H,23,28)
InChIKeyMSAKGZSSEGWMGI-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.00
Rot. Bonds6

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

ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 56508018) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID56508018
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Nameethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2ccc(NC(=O)OC)cc2)C1
InChIInChI=1S/C21H22N4O5/c1-3-30-20(27)17-13-18(25(24-17)16-7-5-4-6-8-16)19(26)22-14-9-11-15(12-10-14)23-21(28)29-2/h4-12,18H,3,13H2,1-2H3,(H,22,26)(H,23,28)
InChIKeyMSAKGZSSEGWMGI-UHFFFAOYSA-N
XLogP3.00
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 56508018) is ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)Nc2ccc(NC(=O)OC)cc2)C1.
What is the InChIKey of ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is MSAKGZSSEGWMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-3-30-20(27)17-13-18(25(24-17)16-7-5-4-6-8-16)19(26)22-14-9-11-15(12-10-14)23-21(28)29-2/h4-12,18H,3,13H2,1-2H3,(H,22,26)(H,23,28).
What are the key properties of ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 56508018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).