3-(1,5-dimethylpyrazol-3-yl)-1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylurea

C17H24FN5OS — CID 128968487

IUPAC3-(1,5-dimethylpyrazol-3-yl)-1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylurea
SMILESCc1cc(NC(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cccs2)nn1C
InChIInChI=1S/C17H24FN5OS/c1-12-7-16(20-22(12)3)19-17(24)21(2)10-14-8-13(18)9-23(14)11-15-5-4-6-25-15/h4-7,13-14H,8-11H2,1-3H3,(H,19,20,24)/t13-,14-/m0/s1
InChIKeySIHOQGJWYPWJPO-KBPBESRZSA-N
MW365.48 g/mol
LogP2.87
Rot. Bonds5

About 3-(1,5-dimethylpyrazol-3-yl)-1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylurea

3-(1,5-dimethylpyrazol-3-yl)-1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylurea (PubChem CID 128968487) has the molecular formula C17H24FN5OS and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-(1,5-dimethylpyrazol-3-yl)-1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(1,5-dimethylpyrazol-3-yl)-1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylurea
PubChem CID128968487
Molecular FormulaC17H24FN5OS
Molecular Weight365.48 g/mol
Exact Mass365.17
IUPAC Name3-(1,5-dimethylpyrazol-3-yl)-1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylurea
SMILESCc1cc(NC(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cccs2)nn1C
InChIInChI=1S/C17H24FN5OS/c1-12-7-16(20-22(12)3)19-17(24)21(2)10-14-8-13(18)9-23(14)11-15-5-4-6-25-15/h4-7,13-14H,8-11H2,1-3H3,(H,19,20,24)/t13-,14-/m0/s1
InChIKeySIHOQGJWYPWJPO-KBPBESRZSA-N
XLogP2.87
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethylpyrazol-3-yl)-1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylurea?
The IUPAC name of 3-(1,5-dimethylpyrazol-3-yl)-1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylurea (CID 128968487) is 3-(1,5-dimethylpyrazol-3-yl)-1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(1,5-dimethylpyrazol-3-yl)-1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(1,5-dimethylpyrazol-3-yl)-1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylurea is Cc1cc(NC(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cccs2)nn1C.
What is the InChIKey of 3-(1,5-dimethylpyrazol-3-yl)-1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylurea?
The InChIKey is SIHOQGJWYPWJPO-KBPBESRZSA-N. The full InChI is InChI=1S/C17H24FN5OS/c1-12-7-16(20-22(12)3)19-17(24)21(2)10-14-8-13(18)9-23(14)11-15-5-4-6-25-15/h4-7,13-14H,8-11H2,1-3H3,(H,19,20,24)/t13-,14-/m0/s1.
What are the key properties of 3-(1,5-dimethylpyrazol-3-yl)-1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylurea?
3-(1,5-dimethylpyrazol-3-yl)-1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylurea has a molecular weight of 365.48 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylpyrazol-3-yl)-1-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 128968487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).