1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine

C18H22FN3O — CID 118746920

IUPAC1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine
SMILESFc1ccc(CNCC2OCCc3cn(CC4CC4)nc32)cc1
InChIInChI=1S/C18H22FN3O/c19-16-5-3-13(4-6-16)9-20-10-17-18-15(7-8-23-17)12-22(21-18)11-14-1-2-14/h3-6,12,14,17,20H,1-2,7-11H2
InChIKeyDQMKMBDCSJGDLQ-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.84
Rot. Bonds6

About 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine

1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine (PubChem CID 118746920) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine
PubChem CID118746920
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine
SMILESFc1ccc(CNCC2OCCc3cn(CC4CC4)nc32)cc1
InChIInChI=1S/C18H22FN3O/c19-16-5-3-13(4-6-16)9-20-10-17-18-15(7-8-23-17)12-22(21-18)11-14-1-2-14/h3-6,12,14,17,20H,1-2,7-11H2
InChIKeyDQMKMBDCSJGDLQ-UHFFFAOYSA-N
XLogP2.84
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine?
The IUPAC name of 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine (CID 118746920) is 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine.
What is the SMILES notation for 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine?
The canonical SMILES for 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine is Fc1ccc(CNCC2OCCc3cn(CC4CC4)nc32)cc1.
What is the InChIKey of 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine?
The InChIKey is DQMKMBDCSJGDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c19-16-5-3-13(4-6-16)9-20-10-17-18-15(7-8-23-17)12-22(21-18)11-14-1-2-14/h3-6,12,14,17,20H,1-2,7-11H2.
What are the key properties of 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine?
1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine has a molecular weight of 315.39 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine is sourced from PubChem (CID 118746920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).