(1S)-2-[(10-chloroanthracen-9-yl)methylamino]-1-(1-methylpyrazol-4-yl)ethanol

C21H20ClN3O — CID 99811946

IUPAC(1S)-2-[(10-chloroanthracen-9-yl)methylamino]-1-(1-methylpyrazol-4-yl)ethanol
SMILESCn1cc([C@H](O)CNCc2c3ccccc3c(Cl)c3ccccc23)cn1
InChIInChI=1S/C21H20ClN3O/c1-25-13-14(10-24-25)20(26)12-23-11-19-15-6-2-4-8-17(15)21(22)18-9-5-3-7-16(18)19/h2-10,13,20,23,26H,11-12H2,1H3/t20-/m1/s1
InChIKeyOVQHHFBSNFHGKF-HXUWFJFHSA-N
MW365.86 g/mol
LogP4.20
Rot. Bonds5

About (1S)-2-[(10-chloroanthracen-9-yl)methylamino]-1-(1-methylpyrazol-4-yl)ethanol

(1S)-2-[(10-chloroanthracen-9-yl)methylamino]-1-(1-methylpyrazol-4-yl)ethanol (PubChem CID 99811946) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is (1S)-2-[(10-chloroanthracen-9-yl)methylamino]-1-(1-methylpyrazol-4-yl)ethanol.

Molecular Properties

Compound Name(1S)-2-[(10-chloroanthracen-9-yl)methylamino]-1-(1-methylpyrazol-4-yl)ethanol
PubChem CID99811946
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name(1S)-2-[(10-chloroanthracen-9-yl)methylamino]-1-(1-methylpyrazol-4-yl)ethanol
SMILESCn1cc([C@H](O)CNCc2c3ccccc3c(Cl)c3ccccc23)cn1
InChIInChI=1S/C21H20ClN3O/c1-25-13-14(10-24-25)20(26)12-23-11-19-15-6-2-4-8-17(15)21(22)18-9-5-3-7-16(18)19/h2-10,13,20,23,26H,11-12H2,1H3/t20-/m1/s1
InChIKeyOVQHHFBSNFHGKF-HXUWFJFHSA-N
XLogP4.20
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(1R)-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-1-(1-methylpyrazol-4-yl)ethanol
CID 97244163
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CID 167826383
2-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylamino]-1-(1-methylpyrazol-4-yl)ethanol
CID 167832284
2-[[2-(2-chlorophenyl)-1-(furan-3-yl)ethyl]amino]-1-(1-methylpyrazol-4-yl)ethanol
CID 154759565
2-(3-methylpentan-2-ylamino)-1-(1-methylpyrazol-4-yl)ethanol
CID 115723874
2-[(1-methylpyrazol-4-yl)methylamino]-1-thiophen-3-ylethanol
CID 111440437
2-[(6-chloroquinolin-4-yl)amino]-1-(1-methylpyrazol-4-yl)ethanol
CID 133323516
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-phenylpyrimidine-5-carboxamide
CID 139007347
4-chloro-2-(4-chlorophenyl)-5-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]pyridazin-3-one
CID 133323547
1-(1-methylpyrazol-4-yl)-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]ethanol
CID 133323500
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 110903365
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141942

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(10-chloroanthracen-9-yl)methylamino]-1-(1-methylpyrazol-4-yl)ethanol?
The IUPAC name of (1S)-2-[(10-chloroanthracen-9-yl)methylamino]-1-(1-methylpyrazol-4-yl)ethanol (CID 99811946) is (1S)-2-[(10-chloroanthracen-9-yl)methylamino]-1-(1-methylpyrazol-4-yl)ethanol.
What is the SMILES notation for (1S)-2-[(10-chloroanthracen-9-yl)methylamino]-1-(1-methylpyrazol-4-yl)ethanol?
The canonical SMILES for (1S)-2-[(10-chloroanthracen-9-yl)methylamino]-1-(1-methylpyrazol-4-yl)ethanol is Cn1cc([C@H](O)CNCc2c3ccccc3c(Cl)c3ccccc23)cn1.
What is the InChIKey of (1S)-2-[(10-chloroanthracen-9-yl)methylamino]-1-(1-methylpyrazol-4-yl)ethanol?
The InChIKey is OVQHHFBSNFHGKF-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20ClN3O/c1-25-13-14(10-24-25)20(26)12-23-11-19-15-6-2-4-8-17(15)21(22)18-9-5-3-7-16(18)19/h2-10,13,20,23,26H,11-12H2,1H3/t20-/m1/s1.
What are the key properties of (1S)-2-[(10-chloroanthracen-9-yl)methylamino]-1-(1-methylpyrazol-4-yl)ethanol?
(1S)-2-[(10-chloroanthracen-9-yl)methylamino]-1-(1-methylpyrazol-4-yl)ethanol has a molecular weight of 365.86 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(10-chloroanthracen-9-yl)methylamino]-1-(1-methylpyrazol-4-yl)ethanol is sourced from PubChem (CID 99811946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).