1-[1-[4-(1-fluoroethyl)phenyl]-5-propan-2-ylpyrazol-3-yl]-4-methylazepane

C21H30FN3 — CID 176921472

IUPAC1-[1-[4-(1-fluoroethyl)phenyl]-5-propan-2-ylpyrazol-3-yl]-4-methylazepane
SMILESCC1CCCN(c2cc(C(C)C)n(-c3ccc(C(C)F)cc3)n2)CC1
InChIInChI=1S/C21H30FN3/c1-15(2)20-14-21(24-12-5-6-16(3)11-13-24)23-25(20)19-9-7-18(8-10-19)17(4)22/h7-10,14-17H,5-6,11-13H2,1-4H3
InChIKeySIPBDNWHNTYLMQ-UHFFFAOYSA-N
MW343.49 g/mol
LogP5.65
Rot. Bonds4

About 1-[1-[4-(1-fluoroethyl)phenyl]-5-propan-2-ylpyrazol-3-yl]-4-methylazepane

1-[1-[4-(1-fluoroethyl)phenyl]-5-propan-2-ylpyrazol-3-yl]-4-methylazepane (PubChem CID 176921472) has the molecular formula C21H30FN3 and a molecular weight of 343.49 g/mol. Its IUPAC name is 1-[1-[4-(1-fluoroethyl)phenyl]-5-propan-2-ylpyrazol-3-yl]-4-methylazepane.

Molecular Properties

Compound Name1-[1-[4-(1-fluoroethyl)phenyl]-5-propan-2-ylpyrazol-3-yl]-4-methylazepane
PubChem CID176921472
Molecular FormulaC21H30FN3
Molecular Weight343.49 g/mol
Exact Mass343.24
IUPAC Name1-[1-[4-(1-fluoroethyl)phenyl]-5-propan-2-ylpyrazol-3-yl]-4-methylazepane
SMILESCC1CCCN(c2cc(C(C)C)n(-c3ccc(C(C)F)cc3)n2)CC1
InChIInChI=1S/C21H30FN3/c1-15(2)20-14-21(24-12-5-6-16(3)11-13-24)23-25(20)19-9-7-18(8-10-19)17(4)22/h7-10,14-17H,5-6,11-13H2,1-4H3
InChIKeySIPBDNWHNTYLMQ-UHFFFAOYSA-N
XLogP5.65
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.49
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(1-fluoroethyl)phenyl]-5-propan-2-ylpyrazol-3-yl]-4-methylazepane?
The IUPAC name of 1-[1-[4-(1-fluoroethyl)phenyl]-5-propan-2-ylpyrazol-3-yl]-4-methylazepane (CID 176921472) is 1-[1-[4-(1-fluoroethyl)phenyl]-5-propan-2-ylpyrazol-3-yl]-4-methylazepane.
What is the SMILES notation for 1-[1-[4-(1-fluoroethyl)phenyl]-5-propan-2-ylpyrazol-3-yl]-4-methylazepane?
The canonical SMILES for 1-[1-[4-(1-fluoroethyl)phenyl]-5-propan-2-ylpyrazol-3-yl]-4-methylazepane is CC1CCCN(c2cc(C(C)C)n(-c3ccc(C(C)F)cc3)n2)CC1.
What is the InChIKey of 1-[1-[4-(1-fluoroethyl)phenyl]-5-propan-2-ylpyrazol-3-yl]-4-methylazepane?
The InChIKey is SIPBDNWHNTYLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3/c1-15(2)20-14-21(24-12-5-6-16(3)11-13-24)23-25(20)19-9-7-18(8-10-19)17(4)22/h7-10,14-17H,5-6,11-13H2,1-4H3.
What are the key properties of 1-[1-[4-(1-fluoroethyl)phenyl]-5-propan-2-ylpyrazol-3-yl]-4-methylazepane?
1-[1-[4-(1-fluoroethyl)phenyl]-5-propan-2-ylpyrazol-3-yl]-4-methylazepane has a molecular weight of 343.49 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(1-fluoroethyl)phenyl]-5-propan-2-ylpyrazol-3-yl]-4-methylazepane is sourced from PubChem (CID 176921472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).