4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylic acid

C19H21N7O3 — CID 155386986

IUPAC4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylic acid
SMILESC[C@@H]1CN(c2ncc(C#N)c(-c3cn(C)nc3C(=O)O)n2)CCN1C(=O)C1CC1
InChIInChI=1S/C19H21N7O3/c1-11-9-25(5-6-26(11)17(27)12-3-4-12)19-21-8-13(7-20)15(22-19)14-10-24(2)23-16(14)18(28)29/h8,10-12H,3-6,9H2,1-2H3,(H,28,29)/t11-/m1/s1
InChIKeyNRROEOWYSADPDK-LLVKDONJSA-N
MW395.42 g/mol
LogP0.89
Rot. Bonds4

About 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylic acid

4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 155386986) has the molecular formula C19H21N7O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylic acid
PubChem CID155386986
Molecular FormulaC19H21N7O3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylic acid
SMILESC[C@@H]1CN(c2ncc(C#N)c(-c3cn(C)nc3C(=O)O)n2)CCN1C(=O)C1CC1
InChIInChI=1S/C19H21N7O3/c1-11-9-25(5-6-26(11)17(27)12-3-4-12)19-21-8-13(7-20)15(22-19)14-10-24(2)23-16(14)18(28)29/h8,10-12H,3-6,9H2,1-2H3,(H,28,29)/t11-/m1/s1
InChIKeyNRROEOWYSADPDK-LLVKDONJSA-N
XLogP0.89
TPSA128.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylic acid with MolForge

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Related Compounds

methyl 4-[5-chloro-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate
CID 155404853
4-[5-cyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylic acid
CID 155227543
cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone
CID 155649688
2-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidine-4-carbonitrile
CID 155227575
2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile
CID 71119076
(2R)-4-[5-cyano-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-methylpiperazine-1-carboxylic acid
CID 151298400
cyclopropyl-[4-[5-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 155649728
1-methyl-4-pyrimidin-2-ylpyrazole-3-carboxylic acid
CID 130298603
(2R)-4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylic acid
CID 175401707
8-cyclohexyl-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 90283717
(2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238746
cyclohexyl-[(2R)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]methanone
CID 71682493

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylic acid (CID 155386986) is 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylic acid is C[C@@H]1CN(c2ncc(C#N)c(-c3cn(C)nc3C(=O)O)n2)CCN1C(=O)C1CC1.
What is the InChIKey of 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is NRROEOWYSADPDK-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21N7O3/c1-11-9-25(5-6-26(11)17(27)12-3-4-12)19-21-8-13(7-20)15(22-19)14-10-24(2)23-16(14)18(28)29/h8,10-12H,3-6,9H2,1-2H3,(H,28,29)/t11-/m1/s1.
What are the key properties of 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylic acid?
4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 395.42 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 155386986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).