tert-butyl 3-[(2-methylpyrimidin-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate

C20H21N5O3 — CID 166190455

IUPACtert-butyl 3-[(2-methylpyrimidin-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate
SMILESCc1ncc(NC(=O)c2cc(C(=O)OC(C)(C)C)n(-c3ccccc3)n2)cn1
InChIInChI=1S/C20H21N5O3/c1-13-21-11-14(12-22-13)23-18(26)16-10-17(19(27)28-20(2,3)4)25(24-16)15-8-6-5-7-9-15/h5-12H,1-4H3,(H,23,26)
InChIKeyFAMANGPUSSRGFB-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.18
Rot. Bonds4

About tert-butyl 3-[(2-methylpyrimidin-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate

tert-butyl 3-[(2-methylpyrimidin-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate (PubChem CID 166190455) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpyrimidin-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylpyrimidin-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate
PubChem CID166190455
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Nametert-butyl 3-[(2-methylpyrimidin-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate
SMILESCc1ncc(NC(=O)c2cc(C(=O)OC(C)(C)C)n(-c3ccccc3)n2)cn1
InChIInChI=1S/C20H21N5O3/c1-13-21-11-14(12-22-13)23-18(26)16-10-17(19(27)28-20(2,3)4)25(24-16)15-8-6-5-7-9-15/h5-12H,1-4H3,(H,23,26)
InChIKeyFAMANGPUSSRGFB-UHFFFAOYSA-N
XLogP3.18
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylpyrimidin-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-[(2-methylpyrimidin-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate (CID 166190455) is tert-butyl 3-[(2-methylpyrimidin-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-methylpyrimidin-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-methylpyrimidin-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate is Cc1ncc(NC(=O)c2cc(C(=O)OC(C)(C)C)n(-c3ccccc3)n2)cn1.
What is the InChIKey of tert-butyl 3-[(2-methylpyrimidin-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate?
The InChIKey is FAMANGPUSSRGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-13-21-11-14(12-22-13)23-18(26)16-10-17(19(27)28-20(2,3)4)25(24-16)15-8-6-5-7-9-15/h5-12H,1-4H3,(H,23,26).
What are the key properties of tert-butyl 3-[(2-methylpyrimidin-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate?
tert-butyl 3-[(2-methylpyrimidin-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylpyrimidin-5-yl)carbamoyl]-1-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 166190455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).