4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

C36H49BrN8O4 — CID 158974779

IUPAC4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESBrc1cnn(-c2ccccc2)c1.CC(C)(C)OC(=O)N1CCN(c2cnn(-c3ccccc3)c2)CC1.CC(C)(C)OC(=O)N1CCNCC1
InChIInChI=1S/C18H24N4O2.C9H7BrN2.C9H18N2O2/c1-18(2,3)24-17(23)21-11-9-20(10-12-21)16-13-19-22(14-16)15-7-5-4-6-8-15;10-8-6-11-12(7-8)9-4-2-1-3-5-9;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-8,13-14H,9-12H2,1-3H3;1-7H;10H,4-7H2,1-3H3
InChIKeyJOGHBCFAZNEIOC-UHFFFAOYSA-N
MW737.74 g/mol
LogP6.39
Rot. Bonds3

About 4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (PubChem CID 158974779) has the molecular formula C36H49BrN8O4 and a molecular weight of 737.74 g/mol. Its IUPAC name is 4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.

Molecular Properties

Compound Name4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
PubChem CID158974779
Molecular FormulaC36H49BrN8O4
Molecular Weight737.74 g/mol
Exact Mass736.31
IUPAC Name4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESBrc1cnn(-c2ccccc2)c1.CC(C)(C)OC(=O)N1CCN(c2cnn(-c3ccccc3)c2)CC1.CC(C)(C)OC(=O)N1CCNCC1
InChIInChI=1S/C18H24N4O2.C9H7BrN2.C9H18N2O2/c1-18(2,3)24-17(23)21-11-9-20(10-12-21)16-13-19-22(14-16)15-7-5-4-6-8-15;10-8-6-11-12(7-8)9-4-2-1-3-5-9;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-8,13-14H,9-12H2,1-3H3;1-7H;10H,4-7H2,1-3H3
InChIKeyJOGHBCFAZNEIOC-UHFFFAOYSA-N
XLogP6.39
TPSA109.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.74
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The IUPAC name of 4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (CID 158974779) is 4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.
What is the SMILES notation for 4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The canonical SMILES for 4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is Brc1cnn(-c2ccccc2)c1.CC(C)(C)OC(=O)N1CCN(c2cnn(-c3ccccc3)c2)CC1.CC(C)(C)OC(=O)N1CCNCC1.
What is the InChIKey of 4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The InChIKey is JOGHBCFAZNEIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2.C9H7BrN2.C9H18N2O2/c1-18(2,3)24-17(23)21-11-9-20(10-12-21)16-13-19-22(14-16)15-7-5-4-6-8-15;10-8-6-11-12(7-8)9-4-2-1-3-5-9;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-8,13-14H,9-12H2,1-3H3;1-7H;10H,4-7H2,1-3H3.
What are the key properties of 4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate has a molecular weight of 737.74 g/mol, XLogP of 6.39, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-phenylpyrazole;tert-butyl 4-(1-phenylpyrazol-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is sourced from PubChem (CID 158974779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).