methyl 4-[5-chloro-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate

C19H23ClN6O3 — CID 155404853

IUPACmethyl 4-[5-chloro-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1-c1nc(N2CCN(C(=O)C3CC3)[C@H](C)C2)ncc1Cl
InChIInChI=1S/C19H23ClN6O3/c1-11-9-25(6-7-26(11)17(27)12-4-5-12)19-21-8-14(20)15(22-19)13-10-24(2)23-16(13)18(28)29-3/h8,10-12H,4-7,9H2,1-3H3/t11-/m1/s1
InChIKeyROVFEDOYBZLDEC-LLVKDONJSA-N
MW418.89 g/mol
LogP1.76
Rot. Bonds4

About methyl 4-[5-chloro-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate

methyl 4-[5-chloro-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate (PubChem CID 155404853) has the molecular formula C19H23ClN6O3 and a molecular weight of 418.89 g/mol. Its IUPAC name is methyl 4-[5-chloro-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-chloro-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate
PubChem CID155404853
Molecular FormulaC19H23ClN6O3
Molecular Weight418.89 g/mol
Exact Mass418.15
IUPAC Namemethyl 4-[5-chloro-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1-c1nc(N2CCN(C(=O)C3CC3)[C@H](C)C2)ncc1Cl
InChIInChI=1S/C19H23ClN6O3/c1-11-9-25(6-7-26(11)17(27)12-4-5-12)19-21-8-14(20)15(22-19)13-10-24(2)23-16(13)18(28)29-3/h8,10-12H,4-7,9H2,1-3H3/t11-/m1/s1
InChIKeyROVFEDOYBZLDEC-LLVKDONJSA-N
XLogP1.76
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[5-chloro-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-chloro-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[5-chloro-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate (CID 155404853) is methyl 4-[5-chloro-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[5-chloro-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[5-chloro-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate is COC(=O)c1nn(C)cc1-c1nc(N2CCN(C(=O)C3CC3)[C@H](C)C2)ncc1Cl.
What is the InChIKey of methyl 4-[5-chloro-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate?
The InChIKey is ROVFEDOYBZLDEC-LLVKDONJSA-N. The full InChI is InChI=1S/C19H23ClN6O3/c1-11-9-25(6-7-26(11)17(27)12-4-5-12)19-21-8-14(20)15(22-19)13-10-24(2)23-16(13)18(28)29-3/h8,10-12H,4-7,9H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl 4-[5-chloro-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate?
methyl 4-[5-chloro-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate has a molecular weight of 418.89 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-chloro-2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 155404853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).