(2S)-2-[[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl-methylamino]-3-methylbutan-1-ol

C24H30ClN3O2 — CID 175658829

IUPAC(2S)-2-[[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl-methylamino]-3-methylbutan-1-ol
SMILESCc1nn(-c2ccccc2)c(Cl)c1COc1ccc(CN(C)[C@H](CO)C(C)C)cc1
InChIInChI=1S/C24H30ClN3O2/c1-17(2)23(15-29)27(4)14-19-10-12-21(13-11-19)30-16-22-18(3)26-28(24(22)25)20-8-6-5-7-9-20/h5-13,17,23,29H,14-16H2,1-4H3/t23-/m1/s1
InChIKeyKVMUWSQXELXOSH-HSZRJFAPSA-N
MW427.98 g/mol
LogP4.86
Rot. Bonds9

About (2S)-2-[[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl-methylamino]-3-methylbutan-1-ol

(2S)-2-[[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl-methylamino]-3-methylbutan-1-ol (PubChem CID 175658829) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is (2S)-2-[[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl-methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl-methylamino]-3-methylbutan-1-ol
PubChem CID175658829
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Name(2S)-2-[[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl-methylamino]-3-methylbutan-1-ol
SMILESCc1nn(-c2ccccc2)c(Cl)c1COc1ccc(CN(C)[C@H](CO)C(C)C)cc1
InChIInChI=1S/C24H30ClN3O2/c1-17(2)23(15-29)27(4)14-19-10-12-21(13-11-19)30-16-22-18(3)26-28(24(22)25)20-8-6-5-7-9-20/h5-13,17,23,29H,14-16H2,1-4H3/t23-/m1/s1
InChIKeyKVMUWSQXELXOSH-HSZRJFAPSA-N
XLogP4.86
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl-methylamino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl-methylamino]-3-methylbutan-1-ol (CID 175658829) is (2S)-2-[[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl-methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl-methylamino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl-methylamino]-3-methylbutan-1-ol is Cc1nn(-c2ccccc2)c(Cl)c1COc1ccc(CN(C)[C@H](CO)C(C)C)cc1.
What is the InChIKey of (2S)-2-[[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl-methylamino]-3-methylbutan-1-ol?
The InChIKey is KVMUWSQXELXOSH-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-17(2)23(15-29)27(4)14-19-10-12-21(13-11-19)30-16-22-18(3)26-28(24(22)25)20-8-6-5-7-9-20/h5-13,17,23,29H,14-16H2,1-4H3/t23-/m1/s1.
What are the key properties of (2S)-2-[[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl-methylamino]-3-methylbutan-1-ol?
(2S)-2-[[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl-methylamino]-3-methylbutan-1-ol has a molecular weight of 427.98 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methoxy]phenyl]methyl-methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 175658829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).