ethyl 5-methyl-1-[4-[methyl-[(4-methylquinazolin-2-yl)methyl]carbamoyl]phenyl]pyrazole-4-carboxylate

C25H25N5O3 — CID 51133376

IUPACethyl 5-methyl-1-[4-[methyl-[(4-methylquinazolin-2-yl)methyl]carbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N(C)Cc3nc(C)c4ccccc4n3)cc2)c1C
InChIInChI=1S/C25H25N5O3/c1-5-33-25(32)21-14-26-30(17(21)3)19-12-10-18(11-13-19)24(31)29(4)15-23-27-16(2)20-8-6-7-9-22(20)28-23/h6-14H,5,15H2,1-4H3
InChIKeyVTNSAOJWCTWZDG-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.88
Rot. Bonds6

About ethyl 5-methyl-1-[4-[methyl-[(4-methylquinazolin-2-yl)methyl]carbamoyl]phenyl]pyrazole-4-carboxylate

ethyl 5-methyl-1-[4-[methyl-[(4-methylquinazolin-2-yl)methyl]carbamoyl]phenyl]pyrazole-4-carboxylate (PubChem CID 51133376) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is ethyl 5-methyl-1-[4-[methyl-[(4-methylquinazolin-2-yl)methyl]carbamoyl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[4-[methyl-[(4-methylquinazolin-2-yl)methyl]carbamoyl]phenyl]pyrazole-4-carboxylate
PubChem CID51133376
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Nameethyl 5-methyl-1-[4-[methyl-[(4-methylquinazolin-2-yl)methyl]carbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N(C)Cc3nc(C)c4ccccc4n3)cc2)c1C
InChIInChI=1S/C25H25N5O3/c1-5-33-25(32)21-14-26-30(17(21)3)19-12-10-18(11-13-19)24(31)29(4)15-23-27-16(2)20-8-6-7-9-22(20)28-23/h6-14H,5,15H2,1-4H3
InChIKeyVTNSAOJWCTWZDG-UHFFFAOYSA-N
XLogP3.88
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[4-[benzyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31972366
ethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 38032998
ethyl 1-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31975222
ethyl 1-[4-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55650195
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
ethyl 1-[4-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 97029295
ethyl 1-[4-[(4-carbamoylphenyl)methyl-cyclopropylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 38045600
ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 43070287
ethyl 5-amino-1-[4-[butyl(methyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363324
ethyl 1-[4-(1H-benzimidazol-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 46403197
ethyl 5-methyl-1-[4-[[4-(phenylcarbamoylamino)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylate
CID 55683117
ethyl 1-[4-(2-hydroxyethylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 78867948

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[4-[methyl-[(4-methylquinazolin-2-yl)methyl]carbamoyl]phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[4-[methyl-[(4-methylquinazolin-2-yl)methyl]carbamoyl]phenyl]pyrazole-4-carboxylate (CID 51133376) is ethyl 5-methyl-1-[4-[methyl-[(4-methylquinazolin-2-yl)methyl]carbamoyl]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[4-[methyl-[(4-methylquinazolin-2-yl)methyl]carbamoyl]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[4-[methyl-[(4-methylquinazolin-2-yl)methyl]carbamoyl]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)N(C)Cc3nc(C)c4ccccc4n3)cc2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[4-[methyl-[(4-methylquinazolin-2-yl)methyl]carbamoyl]phenyl]pyrazole-4-carboxylate?
The InChIKey is VTNSAOJWCTWZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-5-33-25(32)21-14-26-30(17(21)3)19-12-10-18(11-13-19)24(31)29(4)15-23-27-16(2)20-8-6-7-9-22(20)28-23/h6-14H,5,15H2,1-4H3.
What are the key properties of ethyl 5-methyl-1-[4-[methyl-[(4-methylquinazolin-2-yl)methyl]carbamoyl]phenyl]pyrazole-4-carboxylate?
ethyl 5-methyl-1-[4-[methyl-[(4-methylquinazolin-2-yl)methyl]carbamoyl]phenyl]pyrazole-4-carboxylate has a molecular weight of 443.51 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[4-[methyl-[(4-methylquinazolin-2-yl)methyl]carbamoyl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 51133376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).