(1R,2S)-1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol

C21H21ClFN3O — CID 47814940

IUPAC(1R,2S)-1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1CN[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C21H21ClFN3O/c1-13-18(11-24-20-17-5-3-2-4-15(17)10-19(20)27)21(22)26(25-13)12-14-6-8-16(23)9-7-14/h2-9,19-20,24,27H,10-12H2,1H3/t19-,20+/m0/s1
InChIKeyMGWDECXQVAOAOM-VQTJNVASSA-N
MW385.87 g/mol
LogP3.78
Rot. Bonds5

About (1R,2S)-1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol

(1R,2S)-1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 47814940) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is (1R,2S)-1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol
PubChem CID47814940
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC Name(1R,2S)-1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1CN[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C21H21ClFN3O/c1-13-18(11-24-20-17-5-3-2-4-15(17)10-19(20)27)21(22)26(25-13)12-14-6-8-16(23)9-7-14/h2-9,19-20,24,27H,10-12H2,1H3/t19-,20+/m0/s1
InChIKeyMGWDECXQVAOAOM-VQTJNVASSA-N
XLogP3.78
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1R,2S)-1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol (CID 47814940) is (1R,2S)-1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1R,2S)-1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1R,2S)-1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1CN[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of (1R,2S)-1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is MGWDECXQVAOAOM-VQTJNVASSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c1-13-18(11-24-20-17-5-3-2-4-15(17)10-19(20)27)21(22)26(25-13)12-14-6-8-16(23)9-7-14/h2-9,19-20,24,27H,10-12H2,1H3/t19-,20+/m0/s1.
What are the key properties of (1R,2S)-1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol?
(1R,2S)-1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 385.87 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 47814940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).