tert-butyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate

C18H22N6O3 — CID 166195320

IUPACtert-butyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
SMILESCc1nc(NC(=O)C2=NN(c3ccccc3)C(C(=O)OC(C)(C)C)C2)n[nH]1
InChIInChI=1S/C18H22N6O3/c1-11-19-17(22-21-11)20-15(25)13-10-14(16(26)27-18(2,3)4)24(23-13)12-8-6-5-7-9-12/h5-9,14H,10H2,1-4H3,(H2,19,20,21,22,25)
InChIKeyMJEYVUVLWGCFTJ-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.03
Rot. Bonds4

About tert-butyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate

tert-butyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate (PubChem CID 166195320) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is tert-butyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
PubChem CID166195320
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Nametert-butyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
SMILESCc1nc(NC(=O)C2=NN(c3ccccc3)C(C(=O)OC(C)(C)C)C2)n[nH]1
InChIInChI=1S/C18H22N6O3/c1-11-19-17(22-21-11)20-15(25)13-10-14(16(26)27-18(2,3)4)24(23-13)12-8-6-5-7-9-12/h5-9,14H,10H2,1-4H3,(H2,19,20,21,22,25)
InChIKeyMJEYVUVLWGCFTJ-UHFFFAOYSA-N
XLogP2.03
TPSA112.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 97312989
tert-butyl 5-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 136539801
tert-butyl (3S)-5-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 97310855
ethyl 3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56507001
(3R)-2-phenyl-5-N-(1H-pyrazol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 95583461
(3S)-5-N-[2-(methylcarbamoyl)phenyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 39999608
(3S)-5-N-(5-methyl-2-pyridinyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36623710
(3S)-3-acetyl-N-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 99810126
(3R)-5-N-(4-methyl-2-pyridinyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36623786
tert-butyl (3S)-5-[[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 97185504
3-acetyl-N-[4-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 71854335
(3R)-3-acetyl-N-(2-ethylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 52506504

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of tert-butyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate (CID 166195320) is tert-butyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for tert-butyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for tert-butyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate is Cc1nc(NC(=O)C2=NN(c3ccccc3)C(C(=O)OC(C)(C)C)C2)n[nH]1.
What is the InChIKey of tert-butyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is MJEYVUVLWGCFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-11-19-17(22-21-11)20-15(25)13-10-14(16(26)27-18(2,3)4)24(23-13)12-8-6-5-7-9-12/h5-9,14H,10H2,1-4H3,(H2,19,20,21,22,25).
What are the key properties of tert-butyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate?
tert-butyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 166195320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).