1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea

C19H27N5O — CID 129446266

IUPAC1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)NCCc1cnn(C)c1
InChIInChI=1S/C19H27N5O/c1-15-11-24(13-16-6-4-3-5-7-16)14-18(15)22-19(25)20-9-8-17-10-21-23(2)12-17/h3-7,10,12,15,18H,8-9,11,13-14H2,1-2H3,(H2,20,22,25)/t15-,18-/m1/s1
InChIKeyQTZXZZULMVKTEG-CRAIPNDOSA-N
MW341.46 g/mol
LogP1.78
Rot. Bonds6

About 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea

1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 129446266) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID129446266
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)NCCc1cnn(C)c1
InChIInChI=1S/C19H27N5O/c1-15-11-24(13-16-6-4-3-5-7-16)14-18(15)22-19(25)20-9-8-17-10-21-23(2)12-17/h3-7,10,12,15,18H,8-9,11,13-14H2,1-2H3,(H2,20,22,25)/t15-,18-/m1/s1
InChIKeyQTZXZZULMVKTEG-CRAIPNDOSA-N
XLogP1.78
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea
CID 129429082
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea
CID 129429081
1-(1-benzyl-4-methylpyrrolidin-3-yl)-3-(2-imidazol-1-ylethyl)urea
CID 75478257
N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
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4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122010099
[(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid
CID 146401949
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CID 129446372
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CID 99108818
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea
CID 124738956
(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124833087
1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 122152031
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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea (CID 129446266) is 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea is C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)NCCc1cnn(C)c1.
What is the InChIKey of 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is QTZXZZULMVKTEG-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H27N5O/c1-15-11-24(13-16-6-4-3-5-7-16)14-18(15)22-19(25)20-9-8-17-10-21-23(2)12-17/h3-7,10,12,15,18H,8-9,11,13-14H2,1-2H3,(H2,20,22,25)/t15-,18-/m1/s1.
What are the key properties of 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea?
1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 341.46 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 129446266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).