[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea

C12H21N5O2 — CID 175767509

IUPAC[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(N)=O)[C@H](c2cnn(C)c2)C1
InChIInChI=1S/C12H21N5O2/c1-16-6-9(5-14-16)10-7-17(3-4-19-2)8-11(10)15-12(13)18/h5-6,10-11H,3-4,7-8H2,1-2H3,(H3,13,15,18)/t10-,11+/m0/s1
InChIKeyQKKNZXJCMJUDGV-WDEREUQCSA-N
MW267.33 g/mol
LogP-0.50
Rot. Bonds5

About [(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea

[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea (PubChem CID 175767509) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is [(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea
PubChem CID175767509
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(N)=O)[C@H](c2cnn(C)c2)C1
InChIInChI=1S/C12H21N5O2/c1-16-6-9(5-14-16)10-7-17(3-4-19-2)8-11(10)15-12(13)18/h5-6,10-11H,3-4,7-8H2,1-2H3,(H3,13,15,18)/t10-,11+/m0/s1
InChIKeyQKKNZXJCMJUDGV-WDEREUQCSA-N
XLogP-0.50
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

US10343992, Example 226
CID 122590814
rac-(4R,5S)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one
CID 122164147
rac-tert-butyl N-((3R,4S)-4-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-3-yl)carbamate
CID 121553681
N-[rel-(3R,4S)-1-(2-methoxyethyl)-4-propyl-3-pyrrolidinyl]-2-(4-methyl-1H-pyrazol-1-yl)acetamide hydrochloride
CID 72866913
(2S,3R)-N-cyclopentyl-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97471000
rac-(4R,5S)-4-(aminomethyl)-1-tert-butyl-5-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]pyrrolidin-2-one
CID 137951659
(4S,5R)-4-(aminomethyl)-1-(2-methoxyethyl)-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]pyrrolidin-2-one
CID 91662775
(3R)-N-[(4-methoxyoxan-4-yl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 124571375
3-(1-methylpyrazol-4-yl)-N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)pyrrolidine-1-carboxamide
CID 136513024
1-[[(2R,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]-3-[(3S)-oxolan-3-yl]urea
CID 164629792
2-(methoxymethyl)-4-[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 164630134
tert-butyl N-[(3R,4S)-1-(2-methylpropanoyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamate
CID 164639425

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea?
The IUPAC name of [(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea (CID 175767509) is [(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea.
What is the SMILES notation for [(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea?
The canonical SMILES for [(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(N)=O)[C@H](c2cnn(C)c2)C1.
What is the InChIKey of [(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea?
The InChIKey is QKKNZXJCMJUDGV-WDEREUQCSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-16-6-9(5-14-16)10-7-17(3-4-19-2)8-11(10)15-12(13)18/h5-6,10-11H,3-4,7-8H2,1-2H3,(H3,13,15,18)/t10-,11+/m0/s1.
What are the key properties of [(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea?
[(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea has a molecular weight of 267.33 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-(2-methoxyethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 175767509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).