1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(3-methoxy-1-methylpyrazol-4-yl)urea

C12H19F2N5O2 — CID 138025091

IUPAC1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(3-methoxy-1-methylpyrazol-4-yl)urea
SMILESCOc1nn(C)cc1NC(=O)NC1CCN(CC(F)F)C1
InChIInChI=1S/C12H19F2N5O2/c1-18-6-9(11(17-18)21-2)16-12(20)15-8-3-4-19(5-8)7-10(13)14/h6,8,10H,3-5,7H2,1-2H3,(H2,15,16,20)
InChIKeyBEHHMMULJHQXON-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.89
Rot. Bonds5

About 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(3-methoxy-1-methylpyrazol-4-yl)urea

1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(3-methoxy-1-methylpyrazol-4-yl)urea (PubChem CID 138025091) has the molecular formula C12H19F2N5O2 and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(3-methoxy-1-methylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(3-methoxy-1-methylpyrazol-4-yl)urea
PubChem CID138025091
Molecular FormulaC12H19F2N5O2
Molecular Weight303.31 g/mol
Exact Mass303.15
IUPAC Name1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(3-methoxy-1-methylpyrazol-4-yl)urea
SMILESCOc1nn(C)cc1NC(=O)NC1CCN(CC(F)F)C1
InChIInChI=1S/C12H19F2N5O2/c1-18-6-9(11(17-18)21-2)16-12(20)15-8-3-4-19(5-8)7-10(13)14/h6,8,10H,3-5,7H2,1-2H3,(H2,15,16,20)
InChIKeyBEHHMMULJHQXON-UHFFFAOYSA-N
XLogP0.89
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(6-methoxy-2-pyridinyl)urea
CID 138025674
1-(3-methoxy-1-methylpyrazol-4-yl)-3-[(1-methylazepan-3-yl)methyl]urea
CID 154770335
1-[3-(2,4-difluorophenyl)cyclobutyl]-3-(3-methoxy-1-methylpyrazol-4-yl)urea
CID 136585643
1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)urea
CID 164633094
1-(2-tert-butylpyrazol-3-yl)-3-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]urea
CID 138028312
1-(3-methoxy-1-methylpyrazol-4-yl)-3-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methyl]urea
CID 138025070
(2R)-2-bromo-N-(3-methoxy-1-methylpyrazol-4-yl)propanamide
CID 129452314
1-(4-fluorophenyl)-3-[(3S)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea
CID 99838682
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2-propoxyphenyl)urea
CID 49111775
1-[1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 75515961
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(2-hydroxy-3-methoxypropyl)piperidin-4-yl]urea
CID 126770316
N-(3-cyclopropyl-1-methylpyrazol-4-yl)-3-methoxy-1-methylpyrazole-4-carboxamide
CID 167856488

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(3-methoxy-1-methylpyrazol-4-yl)urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(3-methoxy-1-methylpyrazol-4-yl)urea (CID 138025091) is 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(3-methoxy-1-methylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(3-methoxy-1-methylpyrazol-4-yl)urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(3-methoxy-1-methylpyrazol-4-yl)urea is COc1nn(C)cc1NC(=O)NC1CCN(CC(F)F)C1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(3-methoxy-1-methylpyrazol-4-yl)urea?
The InChIKey is BEHHMMULJHQXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N5O2/c1-18-6-9(11(17-18)21-2)16-12(20)15-8-3-4-19(5-8)7-10(13)14/h6,8,10H,3-5,7H2,1-2H3,(H2,15,16,20).
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(3-methoxy-1-methylpyrazol-4-yl)urea?
1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(3-methoxy-1-methylpyrazol-4-yl)urea has a molecular weight of 303.31 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(3-methoxy-1-methylpyrazol-4-yl)urea is sourced from PubChem (CID 138025091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).