(2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide

C18H25N5O — CID 95761005

IUPAC(2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1[C@H](C)C(=O)Nc1cc(C#N)cn1C(C)(C)C
InChIInChI=1S/C18H25N5O/c1-11(16-12(2)21-22(7)13(16)3)17(24)20-15-8-14(9-19)10-23(15)18(4,5)6/h8,10-11H,1-7H3,(H,20,24)/t11-/m0/s1
InChIKeyZRWCQJRLZRFKSN-NSHDSACASA-N
MW327.43 g/mol
LogP3.21
Rot. Bonds3

About (2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide

(2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 95761005) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is (2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID95761005
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name(2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1[C@H](C)C(=O)Nc1cc(C#N)cn1C(C)(C)C
InChIInChI=1S/C18H25N5O/c1-11(16-12(2)21-22(7)13(16)3)17(24)20-15-8-14(9-19)10-23(15)18(4,5)6/h8,10-11H,1-7H3,(H,20,24)/t11-/m0/s1
InChIKeyZRWCQJRLZRFKSN-NSHDSACASA-N
XLogP3.21
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
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N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-methoxyacetamide
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(2R)-N-[2-(2-methylphenyl)pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95980051
(2S)-N-(5-propan-2-yl-1H-pyrazol-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
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3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid
CID 119257722
N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2,3-dimethylbenzamide
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N-prop-2-ynyl-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
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(2R)-N-prop-2-ynyl-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
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(2S)-N-(3-fluoro-4-methylsulfanylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95777399
(2R)-N-(4-bromo-3-iodophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of (2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 95761005) is (2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for (2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1[C@H](C)C(=O)Nc1cc(C#N)cn1C(C)(C)C.
What is the InChIKey of (2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is ZRWCQJRLZRFKSN-NSHDSACASA-N. The full InChI is InChI=1S/C18H25N5O/c1-11(16-12(2)21-22(7)13(16)3)17(24)20-15-8-14(9-19)10-23(15)18(4,5)6/h8,10-11H,1-7H3,(H,20,24)/t11-/m0/s1.
What are the key properties of (2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
(2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 327.43 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-tert-butyl-4-cyanopyrrol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 95761005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).