5-[(3R)-4-(imidazole-1-carbonyl)-3-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazine-2-carbonitrile

C18H19N9O — CID 142606378

IUPAC5-[(3R)-4-(imidazole-1-carbonyl)-3-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazine-2-carbonitrile
SMILESC[C@@H]1CN(c2cnc(C#N)c(-c3cnn(C)c3)n2)CCN1C(=O)n1ccnc1
InChIInChI=1S/C18H19N9O/c1-13-10-25(5-6-27(13)18(28)26-4-3-20-12-26)16-9-21-15(7-19)17(23-16)14-8-22-24(2)11-14/h3-4,8-9,11-13H,5-6,10H2,1-2H3/t13-/m1/s1
InChIKeyWZYUJMUSXWPCEU-CYBMUJFWSA-N
MW377.41 g/mol
LogP1.12
Rot. Bonds2

About 5-[(3R)-4-(imidazole-1-carbonyl)-3-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazine-2-carbonitrile

5-[(3R)-4-(imidazole-1-carbonyl)-3-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazine-2-carbonitrile (PubChem CID 142606378) has the molecular formula C18H19N9O and a molecular weight of 377.41 g/mol. Its IUPAC name is 5-[(3R)-4-(imidazole-1-carbonyl)-3-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3R)-4-(imidazole-1-carbonyl)-3-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazine-2-carbonitrile
PubChem CID142606378
Molecular FormulaC18H19N9O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC Name5-[(3R)-4-(imidazole-1-carbonyl)-3-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazine-2-carbonitrile
SMILESC[C@@H]1CN(c2cnc(C#N)c(-c3cnn(C)c3)n2)CCN1C(=O)n1ccnc1
InChIInChI=1S/C18H19N9O/c1-13-10-25(5-6-27(13)18(28)26-4-3-20-12-26)16-9-21-15(7-19)17(23-16)14-8-22-24(2)11-14/h3-4,8-9,11-13H,5-6,10H2,1-2H3/t13-/m1/s1
InChIKeyWZYUJMUSXWPCEU-CYBMUJFWSA-N
XLogP1.12
TPSA108.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-4-(imidazole-1-carbonyl)-3-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazine-2-carbonitrile?
The IUPAC name of 5-[(3R)-4-(imidazole-1-carbonyl)-3-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazine-2-carbonitrile (CID 142606378) is 5-[(3R)-4-(imidazole-1-carbonyl)-3-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[(3R)-4-(imidazole-1-carbonyl)-3-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazine-2-carbonitrile?
The canonical SMILES for 5-[(3R)-4-(imidazole-1-carbonyl)-3-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazine-2-carbonitrile is C[C@@H]1CN(c2cnc(C#N)c(-c3cnn(C)c3)n2)CCN1C(=O)n1ccnc1.
What is the InChIKey of 5-[(3R)-4-(imidazole-1-carbonyl)-3-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazine-2-carbonitrile?
The InChIKey is WZYUJMUSXWPCEU-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19N9O/c1-13-10-25(5-6-27(13)18(28)26-4-3-20-12-26)16-9-21-15(7-19)17(23-16)14-8-22-24(2)11-14/h3-4,8-9,11-13H,5-6,10H2,1-2H3/t13-/m1/s1.
What are the key properties of 5-[(3R)-4-(imidazole-1-carbonyl)-3-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazine-2-carbonitrile?
5-[(3R)-4-(imidazole-1-carbonyl)-3-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazine-2-carbonitrile has a molecular weight of 377.41 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-4-(imidazole-1-carbonyl)-3-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazine-2-carbonitrile is sourced from PubChem (CID 142606378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).