[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone

C17H25N5O — CID 77090744

IUPAC[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCC(C)(C)c1cc(CN2CCN(C(=O)c3ccc[nH]3)CC2)[nH]n1
InChIInChI=1S/C17H25N5O/c1-17(2,3)15-11-13(19-20-15)12-21-7-9-22(10-8-21)16(23)14-5-4-6-18-14/h4-6,11,18H,7-10,12H2,1-3H3,(H,19,20)
InChIKeyBELRPUWZNNGUOC-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.99
Rot. Bonds3

About [4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone

[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 77090744) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is [4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID77090744
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCC(C)(C)c1cc(CN2CCN(C(=O)c3ccc[nH]3)CC2)[nH]n1
InChIInChI=1S/C17H25N5O/c1-17(2,3)15-11-13(19-20-15)12-21-7-9-22(10-8-21)16(23)14-5-4-6-18-14/h4-6,11,18H,7-10,12H2,1-3H3,(H,19,20)
InChIKeyBELRPUWZNNGUOC-UHFFFAOYSA-N
XLogP1.99
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-ethylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 110690985
3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one
CID 110803998
2-[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-N-ethylacetamide
CID 56897958
1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone
CID 115273300
[4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110815091
6-fluoro-2-[[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
CID 72922187
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51212932
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(2-methoxyethoxy)piperidine
CID 77084666
[4-[(2-butan-2-ylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 77084675
[4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 77084550
1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 110815666
(3-methylsulfonylphenyl)-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]methanone
CID 99831250

Frequently Asked Questions

What is the IUPAC name of [4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 77090744) is [4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is CC(C)(C)c1cc(CN2CCN(C(=O)c3ccc[nH]3)CC2)[nH]n1.
What is the InChIKey of [4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is BELRPUWZNNGUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-17(2,3)15-11-13(19-20-15)12-21-7-9-22(10-8-21)16(23)14-5-4-6-18-14/h4-6,11,18H,7-10,12H2,1-3H3,(H,19,20).
What are the key properties of [4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 315.42 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 77090744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).