[3-(4-bromo-3-methylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

C15H20BrN5O — CID 121279612

IUPAC[3-(4-bromo-3-methylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCc1nn(C2CCN(C(=O)c3cc(C(C)C)[nH]n3)C2)cc1Br
InChIInChI=1S/C15H20BrN5O/c1-9(2)13-6-14(18-17-13)15(22)20-5-4-11(7-20)21-8-12(16)10(3)19-21/h6,8-9,11H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyGTOUGEUJJURULS-UHFFFAOYSA-N
MW366.26 g/mol
LogP2.89
Rot. Bonds3

About [3-(4-bromo-3-methylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

[3-(4-bromo-3-methylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 121279612) has the molecular formula C15H20BrN5O and a molecular weight of 366.26 g/mol. Its IUPAC name is [3-(4-bromo-3-methylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(4-bromo-3-methylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID121279612
Molecular FormulaC15H20BrN5O
Molecular Weight366.26 g/mol
Exact Mass365.09
IUPAC Name[3-(4-bromo-3-methylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCc1nn(C2CCN(C(=O)c3cc(C(C)C)[nH]n3)C2)cc1Br
InChIInChI=1S/C15H20BrN5O/c1-9(2)13-6-14(18-17-13)15(22)20-5-4-11(7-20)21-8-12(16)10(3)19-21/h6,8-9,11H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyGTOUGEUJJURULS-UHFFFAOYSA-N
XLogP2.89
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10022354, Example 59
CID 121279710
US10022354, Example 58
CID 132070185
US10022354, Example 239
CID 121279651
4-bromo-5-propan-2-yl-N-(2-propan-2-ylpyrazol-3-yl)-1H-pyrazole-3-carboxamide
CID 53602711
US10022354, Example 165
CID 121279436
US10022354, Example 113
CID 121279595
US10022354, Example 238
CID 121279601
US10022354, Example 235
CID 121279628
US10022354, Example 112
CID 132070192
US10022354, Example 240
CID 121279653
US10022354, Example 233
CID 121279654
US10022354, Example 37
CID 121279685

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-3-methylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [3-(4-bromo-3-methylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (CID 121279612) is [3-(4-bromo-3-methylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [3-(4-bromo-3-methylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [3-(4-bromo-3-methylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is Cc1nn(C2CCN(C(=O)c3cc(C(C)C)[nH]n3)C2)cc1Br.
What is the InChIKey of [3-(4-bromo-3-methylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is GTOUGEUJJURULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5O/c1-9(2)13-6-14(18-17-13)15(22)20-5-4-11(7-20)21-8-12(16)10(3)19-21/h6,8-9,11H,4-5,7H2,1-3H3,(H,17,18).
What are the key properties of [3-(4-bromo-3-methylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
[3-(4-bromo-3-methylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 366.26 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-3-methylpyrazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 121279612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).