1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C14H22F3N5O — CID 94031350

IUPAC1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCN(Cc1cnn(C)c1)C(=O)NC[C@@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H22F3N5O/c1-20(7-12-6-19-21(2)8-12)13(23)18-5-11-3-4-22(9-11)10-14(15,16)17/h6,8,11H,3-5,7,9-10H2,1-2H3,(H,18,23)/t11-/m0/s1
InChIKeyXLEGINZSMHWEMA-NSHDSACASA-N
MW333.36 g/mol
LogP1.45
Rot. Bonds5

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

1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 94031350) has the molecular formula C14H22F3N5O and a molecular weight of 333.36 g/mol. Its IUPAC name is 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID94031350
Molecular FormulaC14H22F3N5O
Molecular Weight333.36 g/mol
Exact Mass333.18
IUPAC Name1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCN(Cc1cnn(C)c1)C(=O)NC[C@@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H22F3N5O/c1-20(7-12-6-19-21(2)8-12)13(23)18-5-11-3-4-22(9-11)10-14(15,16)17/h6,8,11H,3-5,7,9-10H2,1-2H3,(H,18,23)/t11-/m0/s1
InChIKeyXLEGINZSMHWEMA-NSHDSACASA-N
XLogP1.45
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 94031350) is 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is CN(Cc1cnn(C)c1)C(=O)NC[C@@H]1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is XLEGINZSMHWEMA-NSHDSACASA-N. The full InChI is InChI=1S/C14H22F3N5O/c1-20(7-12-6-19-21(2)8-12)13(23)18-5-11-3-4-22(9-11)10-14(15,16)17/h6,8,11H,3-5,7,9-10H2,1-2H3,(H,18,23)/t11-/m0/s1.
What are the key properties of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 333.36 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 94031350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).