methyl 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate

C16H21N5O3 — CID 155500099

IUPACmethyl 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2C[C@@H](Cc3cc(C)[nH]n3)[C@H](O)C2)n1
InChIInChI=1S/C16H21N5O3/c1-9-5-13(15(23)24-3)18-16(17-9)21-7-11(14(22)8-21)6-12-4-10(2)19-20-12/h4-5,11,14,22H,6-8H2,1-3H3,(H,19,20)/t11-,14-/m1/s1
InChIKeyCLAWRZUSXKUPSC-BXUZGUMPSA-N
MW331.38 g/mol
LogP0.64
Rot. Bonds4

About methyl 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate

methyl 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate (PubChem CID 155500099) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is methyl 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate
PubChem CID155500099
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Namemethyl 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2C[C@@H](Cc3cc(C)[nH]n3)[C@H](O)C2)n1
InChIInChI=1S/C16H21N5O3/c1-9-5-13(15(23)24-3)18-16(17-9)21-7-11(14(22)8-21)6-12-4-10(2)19-20-12/h4-5,11,14,22H,6-8H2,1-3H3,(H,19,20)/t11-,14-/m1/s1
InChIKeyCLAWRZUSXKUPSC-BXUZGUMPSA-N
XLogP0.64
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol
CID 155493377
(3R,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 135104291
methyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate
CID 58451142
(3R,4R)-1-(3-fluoro-4-pyridinyl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 135118104
2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid
CID 155494186
methyl 2-(4-aminopiperidin-1-yl)-6-methylpyrimidine-4-carboxylate
CID 69357108
[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone
CID 135120841
1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 134700633
2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile
CID 135105465
[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
CID 135115981
[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(5-hydroxy-2-pyridinyl)methanone
CID 135103031
3-(3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 134697124

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate (CID 155500099) is methyl 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate is COC(=O)c1cc(C)nc(N2C[C@@H](Cc3cc(C)[nH]n3)[C@H](O)C2)n1.
What is the InChIKey of methyl 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate?
The InChIKey is CLAWRZUSXKUPSC-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-9-5-13(15(23)24-3)18-16(17-9)21-7-11(14(22)8-21)6-12-4-10(2)19-20-12/h4-5,11,14,22H,6-8H2,1-3H3,(H,19,20)/t11-,14-/m1/s1.
What are the key properties of methyl 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate?
methyl 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate has a molecular weight of 331.38 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 155500099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).