(4-bromo-5-methyl-1H-pyrazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone

C13H16BrN5O — CID 95603842

IUPAC(4-bromo-5-methyl-1H-pyrazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1[nH]nc(C(=O)N2CCC[C@H]2Cn2cccn2)c1Br
InChIInChI=1S/C13H16BrN5O/c1-9-11(14)12(17-16-9)13(20)19-7-2-4-10(19)8-18-6-3-5-15-18/h3,5-6,10H,2,4,7-8H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeySLQJBLRXJQPULW-JTQLQIEISA-N
MW338.21 g/mol
LogP1.98
Rot. Bonds3

About (4-bromo-5-methyl-1H-pyrazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone

(4-bromo-5-methyl-1H-pyrazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 95603842) has the molecular formula C13H16BrN5O and a molecular weight of 338.21 g/mol. Its IUPAC name is (4-bromo-5-methyl-1H-pyrazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-5-methyl-1H-pyrazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID95603842
Molecular FormulaC13H16BrN5O
Molecular Weight338.21 g/mol
Exact Mass337.05
IUPAC Name(4-bromo-5-methyl-1H-pyrazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1[nH]nc(C(=O)N2CCC[C@H]2Cn2cccn2)c1Br
InChIInChI=1S/C13H16BrN5O/c1-9-11(14)12(17-16-9)13(20)19-7-2-4-10(19)8-18-6-3-5-15-18/h3,5-6,10H,2,4,7-8H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeySLQJBLRXJQPULW-JTQLQIEISA-N
XLogP1.98
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-5-methyl-1H-pyrazol-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603841
(4-methyl-1,3-thiazol-5-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95327696
(5-methyl-2-phenyltriazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95324237
(2-methylfuran-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95345998
2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 56779161
(1-methylpyrazol-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603553
(4-methylpyrimidin-5-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603803
1H-imidazol-5-yl-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 97085040
(1-ethyl-2,5-dimethylpyrrol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95344675
(1-ethyl-2,5-dimethylpyrrol-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95344674
(4-bromo-1H-pyrrol-2-yl)-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 56778866
2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95603863

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-methyl-1H-pyrazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-5-methyl-1H-pyrazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 95603842) is (4-bromo-5-methyl-1H-pyrazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-5-methyl-1H-pyrazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-5-methyl-1H-pyrazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone is Cc1[nH]nc(C(=O)N2CCC[C@H]2Cn2cccn2)c1Br.
What is the InChIKey of (4-bromo-5-methyl-1H-pyrazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SLQJBLRXJQPULW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16BrN5O/c1-9-11(14)12(17-16-9)13(20)19-7-2-4-10(19)8-18-6-3-5-15-18/h3,5-6,10H,2,4,7-8H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (4-bromo-5-methyl-1H-pyrazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
(4-bromo-5-methyl-1H-pyrazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 338.21 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-methyl-1H-pyrazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95603842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).