3-[(1S)-1-(4-fluorophenyl)ethyl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea

C19H25FN4O — CID 126439991

IUPAC3-[(1S)-1-(4-fluorophenyl)ethyl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea
SMILESC[C@H](NC(=O)N(C)Cc1n[nH]c2c1CCCCC2)c1ccc(F)cc1
InChIInChI=1S/C19H25FN4O/c1-13(14-8-10-15(20)11-9-14)21-19(25)24(2)12-18-16-6-4-3-5-7-17(16)22-23-18/h8-11,13H,3-7,12H2,1-2H3,(H,21,25)(H,22,23)/t13-/m0/s1
InChIKeyHLKQWZWBTNMCSJ-ZDUSSCGKSA-N
MW344.43 g/mol
LogP3.72
Rot. Bonds4

About 3-[(1S)-1-(4-fluorophenyl)ethyl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea

3-[(1S)-1-(4-fluorophenyl)ethyl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea (PubChem CID 126439991) has the molecular formula C19H25FN4O and a molecular weight of 344.43 g/mol. Its IUPAC name is 3-[(1S)-1-(4-fluorophenyl)ethyl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea.

Molecular Properties

Compound Name3-[(1S)-1-(4-fluorophenyl)ethyl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea
PubChem CID126439991
Molecular FormulaC19H25FN4O
Molecular Weight344.43 g/mol
Exact Mass344.20
IUPAC Name3-[(1S)-1-(4-fluorophenyl)ethyl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea
SMILESC[C@H](NC(=O)N(C)Cc1n[nH]c2c1CCCCC2)c1ccc(F)cc1
InChIInChI=1S/C19H25FN4O/c1-13(14-8-10-15(20)11-9-14)21-19(25)24(2)12-18-16-6-4-3-5-7-17(16)22-23-18/h8-11,13H,3-7,12H2,1-2H3,(H,21,25)(H,22,23)/t13-/m0/s1
InChIKeyHLKQWZWBTNMCSJ-ZDUSSCGKSA-N
XLogP3.72
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-methylurea
CID 115603501
N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 112820248
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carboxamide
CID 165425789
3-(5-acetyl-2-methoxyphenyl)-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
CID 72842905
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-(2-propan-2-ylimidazol-1-yl)propanamide
CID 50953300
1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 131906751
1-methyl-3-[2-[(2R)-1-(2-methylpropyl)piperidin-2-yl]ethyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
CID 126449363
2-(2-chlorophenyl)-2-hydroxy-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide
CID 91760765
3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(2,4-difluorophenyl)methyl]-1-methylurea
CID 134001853
N'-methyl-N-(2-propan-2-ylphenyl)-N'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)butanediamide
CID 46987826
N-[1-(4-propan-2-yloxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 112820551
4-chloro-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 119058792

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-fluorophenyl)ethyl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea?
The IUPAC name of 3-[(1S)-1-(4-fluorophenyl)ethyl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea (CID 126439991) is 3-[(1S)-1-(4-fluorophenyl)ethyl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea.
What is the SMILES notation for 3-[(1S)-1-(4-fluorophenyl)ethyl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea?
The canonical SMILES for 3-[(1S)-1-(4-fluorophenyl)ethyl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea is C[C@H](NC(=O)N(C)Cc1n[nH]c2c1CCCCC2)c1ccc(F)cc1.
What is the InChIKey of 3-[(1S)-1-(4-fluorophenyl)ethyl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea?
The InChIKey is HLKQWZWBTNMCSJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25FN4O/c1-13(14-8-10-15(20)11-9-14)21-19(25)24(2)12-18-16-6-4-3-5-7-17(16)22-23-18/h8-11,13H,3-7,12H2,1-2H3,(H,21,25)(H,22,23)/t13-/m0/s1.
What are the key properties of 3-[(1S)-1-(4-fluorophenyl)ethyl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea?
3-[(1S)-1-(4-fluorophenyl)ethyl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea has a molecular weight of 344.43 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-fluorophenyl)ethyl]-1-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-methylurea is sourced from PubChem (CID 126439991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).