(1R)-1-(4-chlorophenyl)-1-cyclopropyl-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine

C17H22ClN3O — CID 52536037

IUPAC(1R)-1-(4-chlorophenyl)-1-cyclopropyl-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine
SMILESCOc1c(CN[C@@H](c2ccc(Cl)cc2)C2CC2)c(C)nn1C
InChIInChI=1S/C17H22ClN3O/c1-11-15(17(22-3)21(2)20-11)10-19-16(12-4-5-12)13-6-8-14(18)9-7-13/h6-9,12,16,19H,4-5,10H2,1-3H3/t16-/m1/s1
InChIKeyHTMICFKRQVACNN-MRXNPFEDSA-N
MW319.84 g/mol
LogP3.63
Rot. Bonds6

About (1R)-1-(4-chlorophenyl)-1-cyclopropyl-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine

(1R)-1-(4-chlorophenyl)-1-cyclopropyl-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine (PubChem CID 52536037) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is (1R)-1-(4-chlorophenyl)-1-cyclopropyl-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name(1R)-1-(4-chlorophenyl)-1-cyclopropyl-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine
PubChem CID52536037
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC Name(1R)-1-(4-chlorophenyl)-1-cyclopropyl-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine
SMILESCOc1c(CN[C@@H](c2ccc(Cl)cc2)C2CC2)c(C)nn1C
InChIInChI=1S/C17H22ClN3O/c1-11-15(17(22-3)21(2)20-11)10-19-16(12-4-5-12)13-6-8-14(18)9-7-13/h6-9,12,16,19H,4-5,10H2,1-3H3/t16-/m1/s1
InChIKeyHTMICFKRQVACNN-MRXNPFEDSA-N
XLogP3.63
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-chlorophenyl)-1-cyclopropyl-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of (1R)-1-(4-chlorophenyl)-1-cyclopropyl-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine (CID 52536037) is (1R)-1-(4-chlorophenyl)-1-cyclopropyl-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for (1R)-1-(4-chlorophenyl)-1-cyclopropyl-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for (1R)-1-(4-chlorophenyl)-1-cyclopropyl-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine is COc1c(CN[C@@H](c2ccc(Cl)cc2)C2CC2)c(C)nn1C.
What is the InChIKey of (1R)-1-(4-chlorophenyl)-1-cyclopropyl-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine?
The InChIKey is HTMICFKRQVACNN-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22ClN3O/c1-11-15(17(22-3)21(2)20-11)10-19-16(12-4-5-12)13-6-8-14(18)9-7-13/h6-9,12,16,19H,4-5,10H2,1-3H3/t16-/m1/s1.
What are the key properties of (1R)-1-(4-chlorophenyl)-1-cyclopropyl-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine?
(1R)-1-(4-chlorophenyl)-1-cyclopropyl-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine has a molecular weight of 319.84 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-chlorophenyl)-1-cyclopropyl-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 52536037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).