2-chloro-4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol

C14H18ClN3O — CID 78960630

IUPAC2-chloro-4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol
SMILESCc1nn(C)c(C)c1CNCc1ccc(O)c(Cl)c1
InChIInChI=1S/C14H18ClN3O/c1-9-12(10(2)18(3)17-9)8-16-7-11-4-5-14(19)13(15)6-11/h4-6,16,19H,7-8H2,1-3H3
InChIKeyWKQRBWMTUXJBLO-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.69
Rot. Bonds4

About 2-chloro-4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol

2-chloro-4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol (PubChem CID 78960630) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-chloro-4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol
PubChem CID78960630
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name2-chloro-4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol
SMILESCc1nn(C)c(C)c1CNCc1ccc(O)c(Cl)c1
InChIInChI=1S/C14H18ClN3O/c1-9-12(10(2)18(3)17-9)8-16-7-11-4-5-14(19)13(15)6-11/h4-6,16,19H,7-8H2,1-3H3
InChIKeyWKQRBWMTUXJBLO-UHFFFAOYSA-N
XLogP2.69
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 28738492
1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 79174504
1-(2,5-dichlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 79006355
1-pyridin-4-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 28670467
4-methoxy-2-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol
CID 78963860
4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 60776965
2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol
CID 107678888
1-(5-methyl-3-pyridinyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 103864327
1-(3-propan-2-yloxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 112730009
2-methyl-6-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol
CID 112554596
2-(2,4-dichlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 30054388
1-(1-propylpyrrol-3-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 79236414

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol?
The IUPAC name of 2-chloro-4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol (CID 78960630) is 2-chloro-4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol.
What is the SMILES notation for 2-chloro-4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol?
The canonical SMILES for 2-chloro-4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol is Cc1nn(C)c(C)c1CNCc1ccc(O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol?
The InChIKey is WKQRBWMTUXJBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-9-12(10(2)18(3)17-9)8-16-7-11-4-5-14(19)13(15)6-11/h4-6,16,19H,7-8H2,1-3H3.
What are the key properties of 2-chloro-4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol?
2-chloro-4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol has a molecular weight of 279.77 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol is sourced from PubChem (CID 78960630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).