1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea

C20H26N6O — CID 126449953

IUPAC1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea
SMILESCC[C@H](NC(=O)Nc1ccc(Cn2nc(C)cc2C)cc1)c1ccnn1C
InChIInChI=1S/C20H26N6O/c1-5-18(19-10-11-21-25(19)4)23-20(27)22-17-8-6-16(7-9-17)13-26-15(3)12-14(2)24-26/h6-12,18H,5,13H2,1-4H3,(H2,22,23,27)/t18-/m0/s1
InChIKeyXQTGWRZGPYYUON-SFHVURJKSA-N
MW366.47 g/mol
LogP3.55
Rot. Bonds6

About 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea

1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea (PubChem CID 126449953) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea.

Molecular Properties

Compound Name1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea
PubChem CID126449953
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea
SMILESCC[C@H](NC(=O)Nc1ccc(Cn2nc(C)cc2C)cc1)c1ccnn1C
InChIInChI=1S/C20H26N6O/c1-5-18(19-10-11-21-25(19)4)23-20(27)22-17-8-6-16(7-9-17)13-26-15(3)12-14(2)24-26/h6-12,18H,5,13H2,1-4H3,(H2,22,23,27)/t18-/m0/s1
InChIKeyXQTGWRZGPYYUON-SFHVURJKSA-N
XLogP3.55
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea?
The IUPAC name of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea (CID 126449953) is 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea.
What is the SMILES notation for 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea?
The canonical SMILES for 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea is CC[C@H](NC(=O)Nc1ccc(Cn2nc(C)cc2C)cc1)c1ccnn1C.
What is the InChIKey of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea?
The InChIKey is XQTGWRZGPYYUON-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N6O/c1-5-18(19-10-11-21-25(19)4)23-20(27)22-17-8-6-16(7-9-17)13-26-15(3)12-14(2)24-26/h6-12,18H,5,13H2,1-4H3,(H2,22,23,27)/t18-/m0/s1.
What are the key properties of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea?
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea has a molecular weight of 366.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea is sourced from PubChem (CID 126449953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).